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

nbody-intermediates

HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

dct1

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.

cc4a

RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly

mom

Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

dfomp2p5-1

DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

cc25

Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

cbs-xtpl-energy

Extrapolated water energies - density-fitted version

psimrcc-ccsd_t-4

Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

fci-tdm-2

BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

aediis-2

EDIIS test case from 10.1063/1.1470195

scf-level-shift-rks

SCF level shift on an RKS computation

cc9

UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

x2c1

Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

sapt-exch-ind-inf

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

rasci-h2o

RASCI/6-31G** H2O Energy Point

pywrap-cbs1

Various basis set extrapolation tests

cc2

6-31G** H2O CCSD optimization by energies, with Z-Matrix input

opt2

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.

cc33

CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

cdomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

scf1

RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

ao-casscf-sp

CASSCF/6-31G** energy point

omp3-grad1

OMP3 cc-pVDZ gradient for the H2O molecule.

cc8b

ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

dfmp2-grad4

DF-MP2 cc-pVDZ gradient for the NO molecule.

dlpnomp2-1

comparison of DF-MP2 and DLPNO-MP2

cc23

ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

pywrap-align

apply linear fragmentation algorithm to a water cluster

dfccd1

DF-CCD cc-pVDZ energy for the H2O molecule.

omp2-grad2

OMP2 cc-pVDZ gradient for the NO radical

rasci-ne

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.

omp3-3

OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

cisd-sp

6-31G** H2O Test CISD Energy Point

remp-energy2

integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation

mbis-5

MBIS calculation on ZnO

opt4

SCF cc-pVTZ geometry optimzation, with Z-matrix input

dft-dens-cut

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!

linK-2

RKS Linear Exchange Algorithm test for benzene

scf3

File retention, docc, socc, and bond distances specified explicitly.

cc40

RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)

dct7

DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

sapt7

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.

cbs-xtpl-wrapper

RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule

dct5

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.

scf-ecp2

Water-Argon complex with ECP present; check of RHF Hessian

fsaptd-terms

F-SAPT0/jun-cc-pvdz procedure for methane dimer

scf4

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.

scf-guess

Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

opt-freeze-coords

SCF/cc-pVDZ optimization example with frozen cartesian

props3

DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

matrix1

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.

dfccsd1

DF-CCSD cc-pVDZ energy for the H2O molecule.

omp3-1

OMP3 cc-pVDZ energy for the H2O molecule

olccd2

OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

pubchem2

Superficial test of PubChem interface

cbs-xtpl-energy-conv

Extrapolated water energies - conventional integrals version

mp2p5-grad2

MP2.5 cc-pVDZ gradient for the NO radical

nbody-he-cluster

MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

dft-jk

DFT JK on-disk test

mbis-4

MBIS calculation on NaCl

fci-dipole

6-31G H2O Test FCI Energy Point

sapt5

SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

cc15

RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

omp2p5-1

OMP2.5 cc-pVDZ energy for the H2O molecule.

cepa2

cc-pvdz H2O Test ACPF Energy/Properties

cisd-h2o+-2

6-31G** H2O+ Test CISD Energy Point

tu1-h2o-energy

Sample HF/cc-pVDZ H2O computation

olccd3

OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

nbody-nocp-gradient

Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

scf-hess4

DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

dfomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

cc9a

ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

casscf-semi

CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

fsapt-allterms

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.

fnocc7

Test fnocc with linear dependencies

mom-h2o-3

MOM excitation from LUMO HOMO+3

dfremp-2

density fitted REMP/cc-pVDZ energies for the CH3 radical

sapt4

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.

cc28

CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

dct-grad2

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.

psimrcc-ccsd_t-1

Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

cisd-h2o+-0

6-31G** H2O+ Test CISD Energy Point

dct2

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.

dlpnomp2-3

comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set

dfmp2-fc

Kr–Kr nocp energies with all-electron basis set to check frozen core

cc42

RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

tu4-h2o-freq

Optimization followed by frequencies H2O HF/cc-pVDZ

isapt1

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)

cdremp-2

Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical

gibbs

Test Gibbs free energies at 298 K of N2, H2O, and CH4.

psithon1

Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

cubeprop

RHF orbitals and density for water.

fsapt-ext-abc

FSAPT with external charge on trimer

dfomp2-4

OMP2 cc-pVDZ energy for the NO molecule.

sapt-sf1

Tests the Psi4 SF-SAPT code

dfscf-bz2

Benzene Dimer DF-HF/cc-pVDZ

cepa3

cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

dft-pruning

Tests all grid pruning options available and screening of small weights. Check against grid size.

zaptn-nh2

ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

dfomp2p5-2

DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

dct11

Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

sapt-dft-api

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

scf-auto-cholesky

Cholesky filter a complete basis

opt14

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.

mcscf1

ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

opt2-fd

SCF DZ allene geometry optimzation, with Cartesian input

ci-property

CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

opt15

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.

dft-b2plyp

Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.

tdscf-1

td-uhf test on triplet states of methylene (rpa)

opt5

6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

x2c3

Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

props2

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.

aediis-1

ADIIS test case, from 10.1063/1.3304922

dforemp-grad2

density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

mints10

H2 with tiny basis set, to test basis set parser’s handling of integers

casscf-sa-sp

Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)

cc56

EOM-CCSD/6-31g excited state transition data for water cation

dfomp2p5-grad2

DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

dft1

DFT Functional Test all values update for new BraggSlater radii

soscf-large

Second-order SCF convergnece: Benzene

psimrcc-ccsd_t-2

Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

cisd-h2o+-1

6-31G** H2O+ Test CISD Energy Point

dfmp2-grad5

Tests DF-MP2 gradient in the presence of a dipole field

cc17

Single point energies of multiple excited states with EOM-CCSD

sapt10

usapt example with empty beta due to frozen core

extern3

External potential calculation with one Ghost atom and one point charge at the same position.

sapt-compare

SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.

freq-isotope2

Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

psimrcc-fd-freq1

Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

dft-grad1

DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

fci-h2o

6-31G H2O Test FCI Energy Point

omp2-grad1

OMP2 cc-pVDZ gradient for the H2O molecule.

omp2p5-grad1

OMP2.5 cc-pVDZ gradient for the H2O molecule.

cubeprop-esp

RHF orbitals and density for water.

dfep2-2

Compute three IP and 2 EA’s for the PH3 molecule

cisd-sp-2

6-31G** H2O Test CISD Energy Point

scf7

Tests SCF gradient in the presence of a dipole field

sapt2

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.

dfomp2-grad3

Tests OMP2 gradient in the presence of a dipole field

dct9

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.

omp2-2

OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

dft1-alt

DFT Functional Test

opt1

SCF STO-3G geometry optimzation, with Z-matrix input

dft-b3lyp

Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

scf-level-shift-cuhf

SCF level shift on a CUHF computation

mp2-grad2

MP2 cc-pVDZ gradient for the NO radical

mp2-1

All-electron MP2 6-31G** geometry optimization of water

pywrap-checkrun-rhf

This checks that all energy methods can run with a minimal input and set symmetry.

dforemp-grad1

density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

sad-scf-type

Test SAD SCF guesses on noble gas atom

cc37

CC2(UHF)/cc-pVDZ energy of H2O+.

fsapt2

A very quick correctness test of F-SAPT (see fsapt1 for a real example)

omp3-2

OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

scf-freq1

Analytic vs. finite difference DF-SCF frequency test for water.

dft-grad-lr3

wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

cc34

RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

casscf-fzc-sp

CASSCF/6-31G** energy point

pywrap-bfs

apply linear fragmentation algorithm to a water cluster

dfccsd-t-grad1

DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

fd-gradient

SCF STO-3G finite-difference tests

dfrasscf-sp

6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

ddd-function-kwargs

check distributed driver is correctly passing function kwargs

dfomp3-2

DF-OMP3 cc-pVDZ energy for the H2O+ cation

dft-smoke

DFT Functional Smoke Test

mbis-6

MBIS calculation on H2O

dfmp2-3

DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

omp2p5-2

OMP2.5 cc-pVDZ energy for the H2O molecule.

frac-sym

Fractional occupation with symmetry

omp3-4

SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

olccd-freq1

OLCCD cc-pVDZ freqs for C2H2

mcscf2

TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

dft-vv10

He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.

frac-traverse

Scan fractional occupation of electrons updated values due to new BraggSlater radii

cc48

reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

rasscf-sp

6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

cc52

CCSD Response for H2O2

tdscf-5

td-camb3lyp with DiskDF and method/basis specification

decontract

RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

casscf-sp

CASSCF/6-31G** energy point

dfccd-grad1

DF-CCSD cc-pVDZ gradients for the H2O molecule.

cbs-xtpl-freq

Various gradients for a strained helium dimer and water molecule

remp-energy1

integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation

scf-uhf-grad-nobeta

UHF gradient for a one-electron system (no beta electrons).

cbs-delta-energy

Extrapolated energies with delta correction

dft-psivar

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

stability2

ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.

mp3-grad2

MP3 cc-pVDZ gradient for the NO radical

mints3

Test individual integral objects for correctness.

cepa1

cc-pvdz H2O Test CEPA(1) Energy

matrix2

An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating

psimrcc-sp1

Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

opt11

Transition-state optimizations of HOOH to both torsional transition states.

cc44

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.

cc4

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.

fd-freq-gradient-large

SCF DZ finite difference frequencies by gradients for C4NH4

cc54

CCSD dipole with user-specified basis set

fnocc6

Test method/basis with disk_df

dft-freq

Frequencies for H2O B3LYP/6-31G* at optimized geometry

cc27

Single point gradient of 1-1B2 state of H2O with EOM-CCSD

linK-1

RHF Linear Exchange Algorithm test for water

dfmp2-2

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.

molden1

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.

molden2

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.

mints6

Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

mpn-bh

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)

scf-guess-read1

Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

dfmp2-freq2

DF-MP2 frequency by difference of energies for H2O

cc26

Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

cc47

EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

dfremp-1

density fitted REMP/cc-pVDZ energies for the CO2 molecule.

cc12

Single point energies of multiple excited states with EOM-CCSD

cc46

EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

dfmp2-grad3

DF-MP2 cc-pVDZ gradients for the H2O molecule.

scf-guess-read2

Test if the the guess read in the same basis converges.

cc24

Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

sapt9

usapt example with empty beta

scf2

RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

oremp-grad1

integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

tu6-cp-ne2

Example potential energy surface scan and CP-correction for Ne2

cc51

EOM-CC3/cc-pVTZ on H2O

stability3

Test LDA stability analysis against QChem.

omp2-3

OMP2 cc-pVDZ energy for the NO radical

cc35

CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

fci-coverage

6-31G H2O Test for coverage

mints-helper

A general test of the MintsHelper function

sapt11

sapt example with orbital freezing with alkali metal and dMP2

isapt2

This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

cisd-opt-fd

H2O CISD/6-31G** Optimize Geometry by Energies

cc39

RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

pywrap-db1

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.

frac-ip-fitting

Omega optimization for LRC functional wB97 on water

cc3

cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

cc10

ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

dfccsdt1

DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

scf-level-shift-uhf

SCF level shift on a UHF computation

numpy-array-interface

Numpy interface testing

dct3

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.

dfomp3-grad1

DF-OMP3 cc-pVDZ gradients for the H2O molecule.

cc36

CC2(RHF)/cc-pVDZ energy of H2O.

fnocc1

Test QCISD(T) for H2O/cc-pvdz Energy

psithon2

Accesses basis sets, databases, plugins, and executables in non-install locations

cc13c

Tests RHF CCSD(T)gradients

opt16

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.

nbo

Generation of NBO file

cepa-module

routing check on lccd, lccsd, cepa(0).

omp2p5-grad2

OMP2.5 cc-pVDZ gradient for the NO radical

cc22

ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

density-screen-1

RHF Density Matrix based-Integral Screening Test for water

dfcasscf-sp

CASSCF/6-31G** energy point

scf-cholesky-basis

incremental Cholesky filtered SCF

scf-property

UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

castup2

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.

options1

check all variety of options parsing

oremp-grad2

integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code

dct8

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.

dfccsdl1

DF-CCSDL cc-pVDZ energy for the H2O molecule.

mp2-property

MP2 cc-pvDZ properties for Nitrogen oxide

nbody-vmfc-gradient

Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

sapt8

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.

opt-irc-1

Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

scf-hess2

UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

fnocc5

Test FNO-DF-CCSD(T) energy

scf-dipder

Test SCF dipole derivatives against old Psi3 reference values

cc32

CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

dft-grad-meta

meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

nbody-freq

Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

opt7

Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

fd-freq-energy

SCF STO-3G finite-difference frequencies from energies for H2O

omp2-5

SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

dct-grad3

Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

tu3-h2o-opt

Optimize H2O HF/cc-pVDZ

dft-custom-mgga

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)

cc49

EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

tdscf-3

td-wb97x excitation energies of singlet states of h2o, wfn passing

cc6

Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

dfccdl1

DF-CCDL cc-pVDZ energy for the H2O molecule.

scf-hess1

RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

fd-freq-gradient

SCF STO-3G finite-differences frequencies from gradients for H2O

fci-tdm

He2+ FCI/cc-pVDZ Transition Dipole Moment

cc18

RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

tdscf-4

td-wb97x singlet excitation energies of methylene (tda)

linK-3

UHF and ROHF Linear Exchange Algorithm test for benzyl cation

fnocc3

Test FNO-QCISD(T) computation

cc41

RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

opt8

Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

ci-multi

BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

scf-occ

force occupations in scf

psimrcc-pt2

Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.

cdoremp-energy1

Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.

cc19

CCSD/cc-pVDZ dipole polarizability at two frequencies

cc38

RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

dfomp2-grad1

DF-OMP2 cc-pVDZ gradients for the H2O molecule.

tdscf-6

td-camb3lyp with DiskDF and method/basis specification

dfcasscf-sa-sp

Example of state-averaged CASSCF for the C2 molecule

fnocc4

Test FNO-DF-CCSD(T) energy

phi-ao

Test computing values of basis functions (puream and non-puream) at points

dfccsdt2

DF-CCSD(T) cc-pVDZ energy for the NH molecule.

mints9

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.

tu2-ch2-energy

Sample UHF/6-31G** CH2 computation

dft-ghost

DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

rasci-c2-active

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

dfomp2-3

OMP2 cc-pVDZ energy for the H2O molecule.

scf-level-shift-rohf

SCF level shift on an ROHF computation

cbs-xtpl-nbody

RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz

dfomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

scf-guess-read3

Test if the the guess read in the same basis converges.

sapt6

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.

fci-h2o-2

6-31G H2O Test FCI Energy Point

mints4

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.

cc13a

UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

explicit-am-basis

Check that basis sets can be input with explicit angular momentum format

tdscf-7

TD-HF test variable access

omp3-grad2

OMP3 cc-pVDZ gradient for the NO radical

mom-h2o-4

MOM excitation from LUMO HOMO+4

cc13

UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

opt1-fd

SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

fnocc2

Test G2 method for H2O

dfmp2-freq1

DF-MP2 frequency by difference of energies for H2O

scf-ecp

Water-Argon complex with ECP present; check of energies and forces.

pywrap-all

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.

mints12

test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

cisd-h2o-clpse

6-31G** H2O Test CISD Energy Point with subspace collapse

dfccsdat2

DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.

fsapt1

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.

dct10

The multiple guesses for DCT amplitudes for ODC-12.

pywrap-checkrun-uhf

This checks that all energy methods can run with a minimal input and set symmetry.

scf-hess5

DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb

fsapt-ext-abc-au

analog of fsapt-ext-abc with molecule and external potentials in Bohr

mints2

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.

dft-grad-lr2

Tests CAM gradients with and without XC pieces to narrow grid error

cc45

RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

extern1

External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

cbs-parser

mtd/basis syntax examples

mints1

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.

props1

RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

dfep2-1

Compute three IP and 2 EA’s for the PH3 molecule

mints5

Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

dft-grad-disk

A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

freq-isotope1

Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

dft-grad-lr1

wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

dct-grad4

Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

nbody-he-4b

MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas

dft-custom-gga

DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

mbis-1

MBIS calculation on H2O

sapt-exch-ind30-inf

SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e)

scf-ecp3

Water-Argon complex with ECP present; check of UHF Hessian

cc43

RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

cc30

CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

soscf-dft

Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

cc13d

Tests analytic CC2 gradients

opt13

B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

dct6

DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

scf-hess3

CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

olccd-grad1

OLCCD cc-pVDZ gradient for the H2O molecule.

nbody-hessian

Computation of VMFC-corrected HF dimer Hessian

fcidump

test FCIDUMP functionality for rhf/uhf

mp2-h

check that methods can act on single atom

olccd1

OLCCD cc-pVDZ energy for the H2O molecule.

density-screen-2

RKS Density Matrix based-Integral Screening Test for benzene

scf-coverage

Lithium test for coverage

x2c2

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

cdomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

dft-grad2

DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

sapt-dft2

SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

cc11

Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

fsapt-d

Tests SAPT0-D corrections, with a variety of damping functions/parameters

cc31

CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

cc53

Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).

fci-h2o-fzcv

6-31G H2O Test FCI Energy Point

ddd-deriv

Sample HF/cc-pVDZ H2O computation all derivatives

omp2-4

SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

basis-ecp

check mixing ECP and non-ECP orbital/fitting basis sets in a session

cbs-xtpl-dict

Extrapolated water energies

scf-bz2

Benzene Dimer Out-of-Core HF/cc-pVDZ

sapt3

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.

dfcasscf-fzc-sp

CASSCF/6-31G** energy point

dft-custom-hybrid

DFT (hybrids) test of implementations in: hybrid_superfuncs.py

cbs-xtpl-func

optimization with method defined via cbs

sapt1

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.

mints-benchmark

run some BLAS benchmarks

dfmp2-grad2

DF-MP2 cc-pVDZ gradient for the NO molecule.

opt-irc-2

Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

pywrap-align-chiral

testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140

cbs-xtpl-opt

Various extrapolated optimization methods for the H2 molecule

fsapt-diff1

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.

tu5-sapt

Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

mp2-def2

Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

cc1

RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

dft2

DFT Functional Test

mcscf3

RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

castup3

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.

scf6

Tests RHF/ROHF/UHF SCF gradients

pywrap-basis

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.

scf-response1

Compute the dipole, quadrupole, and traceless quadrupoles for water.

dft-grac

Gradient regularized asymptotic correction (GRAC) test.

fsapt-terms

F-SAPT0/jun-cc-pvdz procedure for methane dimer

cdoremp-energy2

density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

extern2

External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.

lccd-grad1

LCCD cc-pVDZ gradient for the H2O molecule.

dfmp2-ecp

Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

opt3

SCF cc-pVDZ geometry optimzation, with Z-matrix input

cc16

ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

psimrcc-fd-freq2

Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

mints15

check SP basis Fortran exponent parsing

pywrap-alias

Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

sapt-dft-lrc

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

fsapt-ext-abc2

FSAPT with external charge on dimer

cc50

EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

opt-full-hess-every

SCF/sto-3g optimization with a hessian every step

dft-omega

Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

x2c-perturb-h

Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

mp3-grad1

MP3 cc-pVDZ gradient for the H2O molecule.

nbody-convergence

Convergence of many-body gradients of different BSSE schemes

scf-response2

Compute the dipole polarizability for water with custom basis set.

dft-custom-dhdf

DSD-PBEP86 S22 Ammonia test

cc8c

ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

dft-reference

MP2 with a PBE0 reference computation

pywrap-molecule

Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

dfccsd-t-grad2

DF-CCSD(T) cc-pVDZ gradient for the NH molecule.

scf-upcast-custom-basis

test scf castup with custom basis sets

dfomp3-grad2

DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

dfmp2-1

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.

mints8

Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

cc21

ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

mp2p5-grad1

MP2.5 cc-pVDZ gradient for the H2O molecule.

pywrap-checkrun-rohf

This checks that all energy methods can run with a minimal input and set symmetry.

sapt-dft1

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

dfccsd-grad1

DF-CCSD cc-pVDZ gradients for the H2O molecule.

psimrcc-ccsd_t-3

Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

dlpnomp2-2

comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation

opt9

Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

dfmp2-grad1

DF-MP2 cc-pVDZ gradients for the H2O molecule.

cc8

UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

dct-grad1

Various DCT analytic gradients for the O2 molecule with 6-31G basis set

fsapt-ext

Quick test of external potential in F-SAPT (see fsapt1 for a real example)

scf-response3

UHF Dipole Polarizability Test

olccd-grad2

OLCCD cc-pVDZ gradient for the NO radical

dft-custom

DFT custom functional test

lccd-grad2

LCCD cc-pVDZ gradient for the NO radical

dft-freq-analytic

Analytic SVWN frequencies, compared to finite difference values

dfmp2-4

conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

freq-masses

check nonphysical masses possible

cc55

EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

dft3

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.

soscf-ref

Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

cubeprop-frontier

ROHF frontier orbitals of CH2(s) and CH2(t).

omp3-5

SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

dfccsdat1

DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

cc-module

check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

dct12

Spin-restricted DC-06 counterpart of dct1.

cc5

RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion

cdremp-1

Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.

tdscf-2

td-uhf test on triplet states of methylene (tda), wfn passing

ao-dfcasscf-sp

CASSCF/6-31G** energy point

castup1

Test of SAD/Cast-up (mainly not dying due to file weirdness)

fd-freq-energy-large

SCF DZ finite difference frequencies by energies for C4NH4

stability1

UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry

frac

Carbon/UHF Fractionally-Occupied SCF Test Case

sapt-ecp

sapt0 of charged system in ECP basis set

cc8a

ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

cc13b

Tests RHF CCSD(T)gradients

mbis-3

MBIS calculation on OH radical

cc29

CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

nbody-multi-level-2

many-body different levels of theory on each body of helium tetramer

cbs-xtpl-alpha

Extrapolated water energies

nbody-vmfc-hessian

Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

pywrap-checkrun-convcrit

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.

nbody-multi-level

Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

opt12

SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

cc14

ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

props4

Electrostatic potential and electric field evaluated on a grid around water.

dfccsd-grad2

DF-CCSD cc-pVDZ gradient for the NH molecule.

dct4

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.

mp2-grad1

MP2 cc-pVDZ gradient for the H2O molecule.

sapt0-d

Tests SAPT0-D corrections, with a variety of damping functions/parameters

dfomp2-grad2

OMP2 cc-pVDZ energy for the NO molecule.

dfomp3-1

DF-OMP3 cc-pVDZ energy for the H2O molecule.

ghosts

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.

mbis-2

MBIS calculation on OH- (Expanded Arrays)

sad1

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.

pubchem1

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.

omp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

dfomp2p5-grad1

DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.

sapt-exch-disp-inf

SAPT0 with S^inf exch-disp20

cc7

Tests CCENERGY’s CCSD gradient in the presence of a dipole field

cbs-xtpl-gradient

Various gradients for a strained helium dimer and water molecule

opt6

Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

pywrap-db3

Test that Python Molecule class processes geometry like psi4 Molecule class.

nbody-cp-gradient

Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

scf5

Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.