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

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.

x2c3

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

x2c-perturb-h

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

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.

nbody-vmfc-hessian

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

isapt2

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

olccd3

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

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

stability1

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

scf-guess-read2

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

fsapt-ext-abc-au

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

scf-hess3

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

cc13c

Tests RHF CCSD(T)gradients

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

cc15

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

sapt-compare

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

dft-grad-lr1

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

cc13d

Tests analytic CC2 gradients

mbis-5

MBIS calculation on ZnO

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)

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

fci-dipole

6-31G H2O Test FCI Energy Point

cc3

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

cbs-xtpl-gradient

Various gradients for a strained helium dimer and water molecule

opt8

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

opt-full-hess-every

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

cdoremp-energy1

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

stability3

Test LDA stability analysis against QChem.

scf-level-shift-cuhf

SCF level shift on a CUHF computation

opt13

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

scf-hess2

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

omp3-1

OMP3 cc-pVDZ energy for the H2O molecule

omp3-grad1

OMP3 cc-pVDZ gradient for the H2O molecule.

cisd-opt-fd

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

scf5

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

fcidump

test FCIDUMP functionality for rhf/uhf

omp2-3

OMP2 cc-pVDZ energy for the NO radical

dfomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

dft2

DFT Functional Test

fd-freq-energy-large

SCF DZ finite difference frequencies by energies for C4NH4

isapt-siao1

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.

mints15

check SP basis Fortran exponent parsing

cdremp-1

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

ao-casscf-sp

CASSCF/6-31G** energy point

omp3-5

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

dfccd1

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

scf-occ

force occupations in scf

dfomp3-grad2

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

fnocc2

Test G2 method for H2O

dfccsdl1

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

dft-grac

Gradient regularized asymptotic correction (GRAC) test.

dft-pruning

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

psimrcc-fd-freq2

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

opt12

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

dct7

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

cc54

CCSD dipole with user-specified basis set

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.

scf-level-shift-rohf

SCF level shift on an ROHF computation

cbs-xtpl-energy-conv

Extrapolated water energies - conventional integrals version

cc31

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

density-screen-2

RKS Density Matrix based-Integral Screening Test for benzene

dft1-alt

DFT Functional Test

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)

mp3-grad1

MP3 cc-pVDZ gradient for the H2O molecule.

fd-freq-gradient-large

SCF DZ finite difference frequencies by gradients for C4NH4

cepa2

cc-pvdz H2O Test ACPF Energy/Properties

scf-ecp3

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

mom-h2o-3

MOM excitation from LUMO HOMO+3

dft-custom-gga

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

pywrap-bfs

apply linear fragmentation algorithm to a water cluster

dct11

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

pywrap-checkrun-rhf

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

cepa-module

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

dfcasscf-sa-sp

Example of state-averaged CASSCF for the C2 molecule

cc33

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

dft-grad-disk

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

props1

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

soscf-dft

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

cc53

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

cisd-sp

6-31G** H2O Test CISD Energy Point

freq-isotope1

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

cbs-delta-energy

Extrapolated energies with delta correction

mp3-grad2

MP3 cc-pVDZ gradient for the NO radical

fsapt-ext

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

dfomp3-2

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

fisapt-siao1

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.

cbs-xtpl-energy

Extrapolated water energies - density-fitted version

olccd-freq1

OLCCD cc-pVDZ freqs for C2H2

cc-module

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

casscf-fzc-sp

CASSCF/6-31G** energy point

mp2-1

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

dfomp2p5-1

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

tdscf-3

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

nbo

Generation of NBO file

cc50

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

zaptn-nh2

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

cc6

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

cc12

Single point energies of multiple excited states with EOM-CCSD

aediis-2

EDIIS test case from 10.1063/1.1470195

cbs-xtpl-opt

Various extrapolated optimization methods for the H2 molecule

cdoremp-energy2

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

fnocc7

Test fnocc with linear dependencies

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!

dft-freq-analytic1

Analytic SVWN frequencies, compared to finite difference values

fsapt2

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

opt9

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

x2c1

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

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.

scf-response3

UHF Dipole Polarizability Test

cc4a

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

omp3-2

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

omp3-4

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

scf-cholesky-basis

incremental Cholesky filtered SCF

cbs-xtpl-dict

Extrapolated water energies

dfmp2-freq2

DF-MP2 frequency by difference of energies for H2O

opt-freeze-coords

SCF/cc-pVDZ optimization example with frozen cartesian

sad-scf-type

Test SAD SCF guesses on noble gas atom

dfomp3-grad1

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

omp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

dfcasscf-sp

CASSCF/6-31G** energy point

mbis-4

MBIS calculation on NaCl

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.

extern3

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

scf-dipder

Test SCF dipole derivatives against old Psi3 reference values

cepa1

cc-pvdz H2O Test CEPA(1) Energy

sapt-dft-api

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

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.

dforemp-grad2

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

cc18

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

pywrap-align

apply linear fragmentation algorithm to a water cluster

mints5

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

mints3

Test individual integral objects for correctness.

pywrap-db3

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

freq-isotope2

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

phi-ao

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

scf-coverage

Lithium test for coverage

scf-auto-cholesky

Cholesky filter a complete basis

dft-grad-meta

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

omp3-3

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

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.

cc37

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

cc22

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

scf-hess5

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

dfccsdt2

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

oremp-grad1

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

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.

cc48

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

mints8

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

dfomp3-1

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

mbis-1

MBIS calculation on H2O

fnocc5

Test FNO-DF-CCSD(T) energy

fci-tdm

He2+ FCI/cc-pVDZ Transition Dipole Moment

isapt-charged

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

fci-h2o

6-31G H2O Test FCI Energy Point

dfomp2-grad3

Tests OMP2 gradient in the presence of a dipole field

scf-ecp

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

olccd1

OLCCD cc-pVDZ energy for the H2O molecule.

lccd-grad2

LCCD cc-pVDZ gradient for the NO radical

frac-traverse

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

pywrap-cbs1

Various basis set extrapolation tests

scf-uhf-grad-nobeta

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

tdscf-5

td-camb3lyp with DiskDF and method/basis specification

fsapt-terms

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

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

dct-grad3

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

cisd-sp-2

6-31G** H2O Test CISD Energy Point

olccd2

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

dfccsd-t-grad1

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

dfrasscf-sp

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

cc10

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

mbis-6

MBIS calculation on H2O

sapt-dft1

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

psimrcc-pt2

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

dfmp2-grad5

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

ao-dfcasscf-sp

CASSCF/6-31G** energy point

dfccdl1

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

frac

Carbon/UHF Fractionally-Occupied SCF Test Case

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.

nbody-cp-gradient

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

dft-grad-lr3

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

dfep2-1

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

tu5-sapt

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

nbody-convergence

Convergence of many-body gradients of different BSSE schemes

ci-property

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

dfccsd1

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

scf-hess4

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

cc23

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

mints2-bse

Similar to mints2, but using the BSE to specify the basis sets

scf-level-shift-uhf

SCF level shift on a UHF computation

cc5

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

dft-reference

MP2 with a PBE0 reference computation

omp2p5-2

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

lccd-grad1

LCCD cc-pVDZ gradient for the H2O molecule.

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.

dfccsdat1

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

fd-gradient

SCF STO-3G finite-difference tests

fci-coverage

6-31G H2O Test for coverage

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.

cc28

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

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.

fd-freq-gradient

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

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.

fnocc6

Test method/basis with disk_df

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.

dct6

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

mcscf1

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

tu3-h2o-opt

Optimize H2O HF/cc-pVDZ

dfmp2-fc

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

dfccsd-t-grad2

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

scf-bz2

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

mcscf3

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

nbody-hessian

Computation of VMFC-corrected HF dimer Hessian

dft-jk

DFT JK on-disk test

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.

dfccd-grad1

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

nbody-vmfc-gradient

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

cc35

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

pywrap-molecule

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

dft-grad2

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

dfomp2p5-grad1

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

opt-irc-1

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

cbs-xtpl-alpha

Extrapolated water energies

dfremp-1

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

cdremp-2

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

mints6

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

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.

scf1

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

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)

cc29

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

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.

mints-helper

A general test of the MintsHelper function

scf2

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

omp2-5

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

scf-property

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

opt7

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

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.

omp2-grad1

OMP2 cc-pVDZ gradient for the H2O molecule.

scf-level-shift-rks

SCF level shift on an RKS computation

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.

linK-1

RHF Linear Exchange Algorithm test for water

dft-omega

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

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.

dfccsd-grad1

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

scf-response2

Compute the dipole polarizability for water with custom basis set.

cc39

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

cc7

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

dfccsd-grad2

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

mom-h2o-4

MOM excitation from LUMO HOMO+4

cc11

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

dfmp2-grad2

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

cbs-xtpl-func

optimization with method defined via cbs

basis-ecp

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

sapt-exch-ind-inf

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

cc8a

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

mints12

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

cc13b

Tests RHF CCSD(T)gradients

tu2-ch2-energy

Sample UHF/6-31G** CH2 computation

extern1

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

mom

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

cc38

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

sapt-dft2

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

density-screen-1

RHF Density Matrix based-Integral Screening Test for water

fci-h2o-fzcv

6-31G H2O Test FCI Energy Point

dlpnomp2-1

comparison of DF-MP2 and DLPNO-MP2

nbody-he-4b

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

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

scf-guess

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

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

numpy-array-interface

Numpy interface testing

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.

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.

scf-freq1

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

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.

pywrap-checkrun-rohf

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

cc27

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

dft-custom

DFT custom functional test

props4

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

fnocc1

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

sapt10

usapt example with empty beta due to frozen core

dfmp2-ecp

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

fsapt-ext-abc

FSAPT with external charge on trimer

mints10

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

dfmp2-freq1

DF-MP2 frequency by difference of energies for H2O

soscf-large

Second-order SCF convergnece: Benzene

freq-masses

check nonphysical masses possible

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.

cc49

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

mp2-def2

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

cc14

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

dft1

DFT Functional Test all values update for new BraggSlater radii

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.

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.

dct12

Spin-restricted DC-06 counterpart of dct1.

dft-grad-lr2

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

cisd-h2o+-0

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

cc42

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

scf-response1

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

dft-freq

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

dct-grad4

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

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)

fsapt-d

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

cc41

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

gibbs

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

explicit-am-basis

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

dfomp2p5-grad2

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

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)

aediis-1

ADIIS test case, from 10.1063/1.3304922

cc9

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

mp2-grad2

MP2 cc-pVDZ gradient for the NO radical

omp3-grad2

OMP3 cc-pVDZ gradient for the NO radical

dfccsdat2

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

opt3

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

opt-irc-2

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

mp2-h

check that methods can act on single atom

nbody-multi-level-2

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

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

mp2p5-grad2

MP2.5 cc-pVDZ gradient for the NO radical

dfomp2-grad2

OMP2 cc-pVDZ energy for the NO molecule.

cc24

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

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.

extern4

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.

options1

check all variety of options parsing

tdscf-2

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

mp2-property

MP2 cc-pvDZ properties for Nitrogen oxide

sapt-exch-disp-inf

SAPT0 with S^inf exch-disp20

dct10

The multiple guesses for DCT amplitudes for ODC-12.

nbody-freq

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

dft-custom-dhdf

DSD-PBEP86 S22 Ammonia test

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.

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.

cc25

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

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.

mcscf2

TCSCF cc-pVDZ energy of asymmetrically displaced ozone, 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.

mbis-2

MBIS calculation on OH- (Expanded Arrays)

cisd-h2o+-1

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

psimrcc-fd-freq1

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

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.

opt2-fd

SCF DZ allene geometry optimzation, with Cartesian input

dft-ghost

DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

mp2p5-grad1

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

ddd-deriv

Sample HF/cc-pVDZ H2O computation all derivatives

nbody-multi-level

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

cc21

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

scf-guess-read3

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

scf3

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

cc16

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

ci-multi

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

cc46

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

cc40

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

cisd-h2o-clpse

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

cisd-h2o+-2

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

dft-grad1

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

remp-energy1

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

tdscf-7

TD-HF test variable access

cc9a

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

cbs-parser

mtd/basis syntax examples

cc30

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

sapt9

usapt example with empty beta

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.

opt6

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

opt4

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

cc8c

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

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.

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.

dfomp2-3

OMP2 cc-pVDZ energy for the H2O molecule.

dlpnomp2-3

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

frac-sym

Fractional occupation with symmetry

cc34

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

dfep2-2

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

pywrap-checkrun-uhf

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

cc1

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

dfomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

olccd-grad2

OLCCD cc-pVDZ gradient for the NO radical

cc32

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

cc17

Single point energies of multiple excited states with EOM-CCSD

pywrap-alias

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

cc8b

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

opt1-fd

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

dfomp2p5-2

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

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.

scf7

Tests SCF gradient in the presence of a dipole field

fci-tdm-2

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

tu6-cp-ne2

Example potential energy surface scan and CP-correction for Ne2

tdscf-1

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

psithon2

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

dfmp2-grad1

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

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.

sapt5

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

cc19

CCSD/cc-pVDZ dipole polarizability at two frequencies

cc43

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

dfccsdt1

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

dft-custom-hybrid

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

cubeprop-frontier

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

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.

cc47

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

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.

linK-3

UHF and ROHF Linear Exchange Algorithm test for benzyl cation

cc45

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

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.

omp2p5-grad1

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

cc13a

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

dfmp2-3

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

fsaptd-terms

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

dft-freq-analytic2

Analytic UKS SVWN frequencies, compared to finite difference values

matrix2

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

nbody-nocp-gradient

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

sapt-sf1

Tests the Psi4 SF-SAPT code

psimrcc-sp1

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

stability2

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

tdscf-6

td-camb3lyp with DiskDF and method/basis specification

castup1

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

cc26

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

dft-b3lyp

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

scf-upcast-custom-basis

test scf castup with custom basis sets

omp2p5-1

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

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.

cepa3

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

cdomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

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.

mints-benchmark

run some BLAS benchmarks

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

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.

omp2p5-grad2

OMP2.5 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

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.

fsapt-ext-abc2

FSAPT with external charge on dimer

tdscf-4

td-wb97x singlet excitation energies of methylene (tda)

casscf-sp

CASSCF/6-31G** energy point

tu1-h2o-energy

Sample HF/cc-pVDZ H2O computation

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.

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.

decontract

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

nbody-intermediates

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

props3

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

remp-energy2

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

cubeprop

RHF orbitals and density for water.

dfomp2-4

OMP2 cc-pVDZ energy for the NO molecule.

dlpnomp2-2

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

sapt0-d

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

dct-grad1

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

opt5

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

frac-ip-fitting

Omega optimization for LRC functional wB97 on water

rasscf-sp

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

opt1

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

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.

rasci-h2o

RASCI/6-31G** H2O Energy Point

scf-hess1

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

omp2-4

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

dforemp-grad1

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

fd-freq-energy

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

cbs-xtpl-freq

Various gradients for a strained helium dimer and water molecule

dft-smoke

DFT Functional Smoke Test

cc52

CCSD Response for H2O2

psithon1

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

mp2-grad1

MP2 cc-pVDZ gradient for the H2O molecule.

cc51

EOM-CC3/cc-pVTZ on H2O

sapt-dft-lrc

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

cc55

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

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.

cc8

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

olccd-grad1

OLCCD cc-pVDZ gradient for the H2O molecule.

dfcasscf-fzc-sp

CASSCF/6-31G** energy point

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.

cdomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

cc56

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

dfscf-bz2

Benzene Dimer DF-HF/cc-pVDZ

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.

fnocc4

Test FNO-DF-CCSD(T) energy

ddd-function-kwargs

check distributed driver is correctly passing function kwargs

dfmp2-4

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

sapt-ecp

sapt0 of charged system in ECP basis set

fci-h2o-2

6-31G H2O Test FCI Energy Point

soscf-ref

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

omp2-2

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

sapt11

sapt example with orbital freezing with alkali metal and dMP2

dfmp2-grad3

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

dfremp-2

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

casscf-semi

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

tu4-h2o-freq

Optimization followed by frequencies H2O HF/cc-pVDZ

dfomp2-grad1

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

omp2-grad2

OMP2 cc-pVDZ gradient for the NO radical

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.

scf6

Tests RHF/ROHF/UHF SCF gradients

opt11

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

cc2

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

cc36

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

pubchem2

Superficial test of PubChem interface

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.

mbis-3

MBIS calculation on OH radical

cc13

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

linK-2

RKS Linear Exchange Algorithm test for benzene

fnocc3

Test FNO-QCISD(T) computation

scf-ecp2

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

cubeprop-esp

RHF orbitals and density for water.

dfmp2-grad4

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

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.