Test Suite and Sample Inputs¶
PSI4 is distributed with an extensive test suite, which can
be found in psi4/tests. After building the source code, these
can automatically be run by running ctest in the compilation
directory. More info on ctest options can be found
here. Sample input files
can be found in the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.
Sample inputs accessible through interfaced executables are bulleted below.
Sample inputs for PSI4 as distributed are below.
Input File |
Description |
|---|---|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
6-31G** H2O Test CISD Energy Point |
|
6-31G** H2O+ Test CISD Energy Point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
Single point energies of multiple excited states with EOM-CCSD |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
DF-MP2 frequency by difference of energies for H2O |
|
SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
|
Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double. |
|
DFT JK on-disk test |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
CCSD Response for H2O2 |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
Various basis set extrapolation tests |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
Check that basis sets can be input with explicit angular momentum format |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
DFT Functional Smoke Test |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
Extrapolated energies with delta correction |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
TD-HF test variable access |
|
SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
LCCD cc-pVDZ gradient for the NO radical |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library. |
|
6-31G** H2O Test CISD Energy Point |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
|
DSD-PBEP86 S22 Ammonia test |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
SAPT0 with S^inf exch-disp20 |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
incremental Cholesky filtered SCF |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Test G2 method for H2O |
|
SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |
|
force occupations in scf |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
Numpy interface testing |
|
MOM excitation from LUMO HOMO+3 |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
MP2 with a PBE0 reference computation |
|
Optimize H2O HF/cc-pVDZ |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
Extrapolated water energies |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
6-31G H2O Test FCI Energy Point |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
RHF orbitals and density for water. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
SCF STO-3G finite-difference tests |
|
MP3 cc-pVDZ gradient for the NO radical |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
apply linear fragmentation algorithm to a water cluster |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Test individual integral objects for correctness. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010) |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Tests analytic CC2 gradients |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
CCSD dipole with user-specified basis set |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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td-camb3lyp with DiskDF and method/basis specification |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Various extrapolated optimization methods for the H2 molecule |
|
Test method/basis with disk_df |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
RHF orbitals and density for water. |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. |
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RASCI/6-31G** H2O Energy Point |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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The multiple guesses for DCT amplitudes for ODC-12. |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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OMP3 cc-pVDZ gradient for the NO radical |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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mtd/basis syntax examples |
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usapt example with empty beta |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Tests OMP2 gradient in the presence of a dipole field |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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MOM excitation from LUMO HOMO+4 |
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DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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SCF level shift on an ROHF computation |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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6-31G** H2O+ Test CISD Energy Point |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. |
|
check distributed driver is correctly passing function kwargs |
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Water-Argon complex with ECP present; check of RHF Hessian |
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td-uhf test on triplet states of methylene (rpa) |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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UHF gradient for a one-electron system (no beta electrons). |
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Lithium test for coverage |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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MBIS calculation on H2O |
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All-electron MP2 6-31G** geometry optimization of water |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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check all variety of options parsing |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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MBIS calculation on OH radical |
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Tests RHF CCSD(T)gradients |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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usapt example with empty beta due to frozen core |
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many-body different levels of theory on each body of helium tetramer |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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Spin-restricted DC-06 counterpart of dct1. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Test FNO-DF-CCSD(T) energy |
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Water-Argon complex with ECP present; check of UHF Hessian |
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SCF level shift on a CUHF computation |
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SCF level shift on a UHF computation |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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Extrapolated water energies - density-fitted version |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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OLCCD cc-pVDZ freqs for C2H2 |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
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File retention, docc, socc, and bond distances specified explicitly. |
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SCF/sto-3g optimization with a hessian every step |
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FSAPT with external charge on dimer |
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A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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OMP2 cc-pVDZ energy for the NO molecule. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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DFT Functional Test |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ gradient for the NO radical |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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SCF level shift on an RKS computation |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Test if the the guess read in the same basis converges. |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Extrapolated water energies |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Sample UHF/6-31G** CH2 computation |
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DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient. |
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DFT Functional Test |
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6-31G** H2O+ Test CISD Energy Point |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. |
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6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC |
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This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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test scf castup with custom basis sets |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Fractional occupation with symmetry |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Test FNO-QCISD(T) computation |
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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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test FCIDUMP functionality for rhf/uhf |
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Tests DF-MP2 gradient in the presence of a dipole field |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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Test if the the guess read in the same basis converges. |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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MBIS calculation on NaCl |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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td-wb97x singlet excitation energies of methylene (tda) |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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Generation of NBO file |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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6-31G H2O Test for coverage |
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DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database. |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. |
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Cholesky filter a complete basis |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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optimization with method defined via cbs |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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Water-Argon complex with ECP present; check of energies and forces. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF. |
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RHF Density Matrix based-Integral Screening Test for water |
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6-31G H2O Test FCI Energy Point |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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routing check on lccd, lccsd, cepa(0). |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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comparison of DF-MP2 and DLPNO-MP2 |
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Tests the Psi4 SF-SAPT code |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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CASSCF/6-31G** energy point |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Convergence of many-body gradients of different BSSE schemes |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Test fnocc with linear dependencies |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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DF-MP2 frequency by difference of energies for H2O |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative. |
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Omega optimization for LRC functional wB97 on water |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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OMP2 cc-pVDZ energy for the NO radical |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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EOM-CCSD/6-31g excited state transition data for water cation |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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Similar to mints2, but using the BSE to specify the basis sets |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Superficial test of PubChem interface |
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DFT Functional Test all values update for new BraggSlater radii |
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Test FNO-DF-CCSD(T) energy |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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ADIIS test case, from 10.1063/1.3304922 |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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FSAPT with external charge on trimer |
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Analytic SVWN frequencies, compared to finite difference values |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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CASSCF/6-31G** energy point |
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UHF Dipole Polarizability Test |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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check nonphysical masses possible |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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CASSCF/6-31G** energy point |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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CASSCF/6-31G** energy point |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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Compute the dipole polarizability for water with custom basis set. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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check that methods can act on single atom |
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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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EDIIS test case from 10.1063/1.1470195 |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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SCF DZ allene geometry optimzation, with Cartesian input |
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SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. |
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RHF Linear Exchange Algorithm test for water |
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Various gradients for a strained helium dimer and water molecule |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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Gradient regularized asymptotic correction (GRAC) test. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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OLCCD cc-pVDZ gradient for the NO radical |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Sample HF/cc-pVDZ H2O computation |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Benzene Dimer DF-HF/cc-pVDZ |
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MP2 cc-pVDZ gradient for the NO radical |
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Test SAD SCF guesses on noble gas atom |
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run some BLAS benchmarks |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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DFT custom functional test |
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Example of state-averaged CASSCF for the C2 molecule |
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Test SCF dipole derivatives against old Psi3 reference values |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis. |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Tests RHF/ROHF/UHF SCF gradients |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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Test computing values of basis functions (puream and non-puream) at points |
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6-31G H2O Test FCI Energy Point |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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Example potential energy surface scan and CP-correction for Ne2 |
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DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals. |
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td-camb3lyp with DiskDF and method/basis specification |
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Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. |
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Tests RHF CCSD(T)gradients |
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A general test of the MintsHelper function |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Tests SCF gradient in the presence of a dipole field |
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CASSCF/6-31G** energy point |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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MBIS calculation on ZnO |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Second-order SCF convergnece: Benzene |
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MBIS calculation on OH- (Expanded Arrays) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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Computation of VMFC-corrected HF dimer Hessian |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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OMP2 cc-pVDZ energy for the NO molecule. |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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Extrapolated water energies - conventional integrals version |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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sapt0 of charged system in ECP basis set |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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EOM-CC3/cc-pVTZ on H2O |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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RKS Linear Exchange Algorithm test for benzene |
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MBIS calculation on H2O |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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apply linear fragmentation algorithm to a water cluster |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Various gradients for a strained helium dimer and water molecule |
|
Test LDA stability analysis against QChem. |
|
CASSCF/6-31G** energy point |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
Single point energies of multiple excited states with EOM-CCSD |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii |
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check SP basis Fortran exponent parsing |
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6-31G H2O Test FCI Energy Point |
