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 |
|---|---|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
RHF orbitals and density for water. |
|
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. |
|
6-31G H2O Test FCI Energy Point |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
many-body different levels of theory on each body of helium tetramer |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
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. |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
usapt example with empty beta |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
Numpy interface testing |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
RASCI/6-31G** H2O Energy Point |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
Test FNO-QCISD(T) computation |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Extrapolated energies with delta correction |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
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. |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
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. |
|
optimization with method defined via cbs |
|
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. |
|
Tests RHF/ROHF/UHF SCF gradients |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
UHF gradient for a one-electron system (no beta electrons). |
|
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. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
CASSCF/6-31G** energy point |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
Computation of VMFC-corrected HF dimer Hessian |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DFT JK on-disk test |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
Spin-restricted DC-06 counterpart of dct1. |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
Second-order SCF convergnece: Benzene |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
6-31G** H2O Test CISD Energy Point |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
ADIIS test case, from 10.1063/1.3304922 |
|
Extrapolated water energies |
|
6-31G** H2O+ Test CISD Energy Point |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
CASSCF/6-31G** energy point |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
LCCD cc-pVDZ gradient for the NO radical |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
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. |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
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. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Test fnocc with linear dependencies |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
CASSCF/6-31G** energy point |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Analytic SVWN frequencies, compared to finite difference values |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
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. |
|
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. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
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. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
DF-MP2 frequency by difference of energies for H2O |
|
DFT custom functional test |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
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. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Various gradients for a strained helium dimer and water molecule |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
MOM excitation from LUMO HOMO+3 |
|
Test method/basis with disk_df |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
RKS Linear Exchange Algorithm test for benzene |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
6-31G** H2O Test CISD Energy Point |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
incremental Cholesky filtered SCF |
|
Water-Argon complex with ECP present; check of UHF Hessian |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
CASSCF/6-31G** energy point |
|
Lithium test for coverage |
|
Extrapolated water energies - conventional integrals version |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
All-electron MP2 6-31G** geometry optimization of water |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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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Tests SCF gradient in the presence of a dipole field |
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OLCCD cc-pVDZ energy for the H2O molecule. |
|
A general test of the MintsHelper function |
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DF-MP2 frequency by difference of energies for H2O |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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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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MP2.5 cc-pVDZ gradient for the NO radical |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Tests analytic CC2 gradients |
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Cholesky filter a complete basis |
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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) |
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CASSCF/6-31G** energy point |
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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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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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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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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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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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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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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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SAPT0 with S^inf exch-disp20 |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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. |
|
apply linear fragmentation algorithm to a water cluster |
|
SCF level shift on an ROHF computation |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
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. |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Various gradients for a strained helium dimer and water molecule |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Single point energies of multiple excited states with EOM-CCSD |
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Sample HF/cc-pVDZ H2O computation |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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Check that basis sets can be input with explicit angular momentum format |
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check SP basis Fortran exponent parsing |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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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) |
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Test LDA stability analysis against QChem. |
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td-camb3lyp with DiskDF and method/basis specification |
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Various extrapolated optimization methods for the H2 molecule |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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Extrapolated water energies |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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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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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. |
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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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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Transition-state optimizations of HOOH to both torsional transition states. |
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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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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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DFT Functional Smoke Test |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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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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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. |
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CASSCF/6-31G** energy point |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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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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Compute three IP and 2 EA’s for the PH3 molecule |
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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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SCF level shift on an RKS computation |
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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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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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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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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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DF-CCSD(T) cc-pVDZ energy for the NH 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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Water-Argon complex with ECP present; check of RHF Hessian |
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Similar to mints2, but using the BSE to specify the basis sets |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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MBIS calculation on H2O |
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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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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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MP3 cc-pVDZ gradient for the NO radical |
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test scf castup with custom basis sets |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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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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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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Tests DF-MP2 gradient in the presence of a dipole field |
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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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Sample HF/cc-pVDZ H2O computation all derivatives |
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test FCIDUMP functionality for rhf/uhf |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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routing check on lccd, lccsd, cepa(0). |
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mtd/basis syntax examples |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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. |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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apply linear fragmentation algorithm to a water cluster |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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sapt0 of charged system in ECP basis set |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Various basis set extrapolation tests |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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DSD-PBEP86 S22 Ammonia test |
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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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6-31G H2O Test FCI Energy Point |
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Test G2 method for H2O |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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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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Fractional occupation with symmetry |
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6-31G H2O Test FCI Energy Point |
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DFT Functional Test |
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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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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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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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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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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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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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MBIS calculation on OH radical |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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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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EOM-CCSD/6-31g excited state transition data for water cation |
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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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td-wb97x singlet excitation energies of methylene (tda) |
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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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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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SCF/sto-3g optimization with a hessian every step |
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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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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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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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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Tests RHF CCSD(T)gradients |
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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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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DFT Functional Test all values update for new BraggSlater radii |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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MBIS calculation on OH- (Expanded Arrays) |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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Tests RHF CCSD(T)gradients |
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RHF Linear Exchange Algorithm test for water |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Test FNO-DF-CCSD(T) energy |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Generation of NBO file |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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UHF Dipole Polarizability Test |
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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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6-31G** H2O+ Test CISD Energy Point |
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usapt example with empty beta due to frozen core |
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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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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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. |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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FSAPT with external charge on trimer |
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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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Optimize H2O HF/cc-pVDZ |
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Test if the the guess read in the same basis converges. |
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cc-pvdz H2O Test ACPF Energy/Properties |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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RHF orbitals and density for water. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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DFT Functional Test |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Test computing values of basis functions (puream and non-puream) at points |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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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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CCSD dipole with user-specified basis set |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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Single point energies of multiple excited states with EOM-CCSD |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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OMP2 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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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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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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Optimization followed by frequencies H2O HF/cc-pVDZ |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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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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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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MBIS calculation on H2O |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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run some BLAS benchmarks |
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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. |
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CCSD Response for H2O2 |
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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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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Test FNO-DF-CCSD(T) energy |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Test SAD SCF guesses on noble gas atom |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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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 nonphysical masses possible |
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Benzene Dimer DF-HF/cc-pVDZ |
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Tests the Psi4 SF-SAPT code |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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SCF level shift on a UHF computation |
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check that methods can act on single atom |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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MP2 with a PBE0 reference computation |
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RHF Density Matrix based-Integral Screening Test for water |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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OMP2 cc-pVDZ energy for the NO radical |
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OMP2 cc-pVDZ gradient for the NO radical |
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Compute the dipole polarizability for water with custom basis set. |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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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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Example potential energy surface scan and CP-correction for Ne2 |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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OLCCD cc-pVDZ freqs for C2H2 |
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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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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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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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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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td-uhf test on triplet states of methylene (rpa) |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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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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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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SCF STO-3G finite-difference tests |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Electrostatic potential and electric field evaluated on a grid around water. |
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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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6-31G H2O Test for coverage |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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check distributed driver is correctly passing function kwargs |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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6-31G H2O Test FCI Energy Point |
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OMP3 cc-pVDZ gradient for the NO radical |
|
Superficial test of PubChem interface |
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force occupations in scf |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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H2O CISD/6-31G** Optimize Geometry by Energies |
|
Test if the the guess read in the same basis converges. |
|
MBIS calculation on ZnO |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
DF-OMP2 cc-pVDZ gradients 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. |
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cc-pvdz H2O Test CEPA(1) Energy |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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Tests OMP2 gradient in the presence of a dipole field |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
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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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
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. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Test individual integral objects for correctness. |
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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. |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
Omega optimization for LRC functional wB97 on water |
|
Sample UHF/6-31G** CH2 computation |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
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. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
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. |
|
check all variety of options parsing |
|
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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SCF level shift on a CUHF computation |
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Extrapolated water energies - density-fitted version |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
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. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
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. |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
FSAPT with external charge on dimer |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
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. |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
EDIIS test case from 10.1063/1.1470195 |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
6-31G** H2O+ Test CISD Energy Point |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
MOM excitation from LUMO HOMO+4 |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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. |
|
EOM-CC3/cc-pVTZ on H2O |
|
MBIS calculation on NaCl |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
Convergence of many-body gradients of different BSSE schemes |
|
MP2 cc-pVDZ gradient for the NO radical |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
TD-HF test variable access |
