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