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
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
cc14	ROHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
omp3-2	OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical
fd-gradient	SCF STO-3G finite-difference tests
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
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.
fd-freq-gradient	SCF STO-3G finite-differences frequencies from gradients for H2O
soscf-dft	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
mp2p5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
cc5	RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion
tdscf-3	td-wb97x excitation energies of singlet states of h2o, wfn passing
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.
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.
cc32	CC3/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
scf-response2	Compute the dipole polarizability for water with custom basis set.
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.
nbody-he-4b	MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas
dfremp-2	density fitted REMP/cc-pVDZ energies for the CH3 radical
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
scf-guess	Test initial SCF guesses on FH and FH+ in cc-pVTZ basis
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
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.
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B_1$ CH2.
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.
tdscf-5	td-camb3lyp with DiskDF and method/basis specification
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
omp2p5-1	OMP2.5 cc-pVDZ energy for the H2O molecule.
fsapt-ext-abc-au	analog of fsapt-ext-abc with molecule and external potentials in Bohr
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
dfcasscf-sp	CASSCF/6-31G** energy point
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
scf-level-shift-rohf	SCF level shift on an ROHF computation
scf-hess3	CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
scf-response3	UHF Dipole Polarizability Test
ddd-deriv	Sample HF/cc-pVDZ H2O computation all derivatives
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
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.
dfccsdat1	DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
scf-coverage	Lithium test for coverage
tdscf-2	td-uhf test on triplet states of methylene (tda), wfn passing
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
casscf-fzc-sp	CASSCF/6-31G** energy point
scf-hess4	DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb
dft-pruning	Tests all grid pruning options available and screening of small weights. Check against grid size.
dft-custom-hybrid	DFT (hybrids) test of implementations in: hybrid_superfuncs.py
nbody-intermediates	HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here
isapt2	This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
cbs-xtpl-func	optimization with method defined via cbs
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.
x2c1	Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
fci-h2o-2	6-31G H2O Test FCI Energy Point
cbs-xtpl-energy	Extrapolated water energies - density-fitted version
nbody-convergence	Convergence of many-body gradients of different BSSE schemes
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
tdscf-4	td-wb97x singlet excitation energies of methylene (tda)
nbody-multi-level	Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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.
tdscf-6	td-camb3lyp with DiskDF and method/basis specification
dfccsd-grad2	DF-CCSD cc-pVDZ gradient for the NH molecule.
cubeprop	RHF orbitals and density for water.
dft-smoke	DFT Functional Smoke Test
nbody-freq	Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
scf-ecp	Water-Argon complex with ECP present; check of energies and forces.
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
dft-grad2	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii
fci-h2o	6-31G H2O Test FCI Energy Point
extern1	External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
scf-level-shift-uhf	SCF level shift on a UHF computation
linK-2	RKS Linear Exchange Algorithm test for benzene
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
opt-irc-2	Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
dft-grad-disk	A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory
cc25	Single point gradient of 1-2B2 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.
sapt11	sapt example with orbital freezing with alkali metal and dMP2
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.
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.
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
dft-custom-dhdf	DSD-PBEP86 S22 Ammonia test
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
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)
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
cbs-delta-energy	Extrapolated energies with delta correction
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
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
cc10	ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical
dfmp2-freq2	DF-MP2 frequency by difference of energies for H2O
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
dct11	Restricted DF-DCT ODC-12 energies with linearly dependent basis functions
opt-freeze-coords	SCF/cc-pVDZ optimization example with frozen cartesian
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
mints15	check SP basis Fortran exponent parsing
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.
fci-coverage	6-31G H2O Test for coverage
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.
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
olccd-grad2	OLCCD cc-pVDZ gradient for the NO radical
sapt10	usapt example with empty beta due to frozen core
dft-ghost	DFT Functional Test for Range-Seperated Hybrids and Ghost atoms
cc-module	check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
nbody-vmfc-gradient	Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
psimrcc-pt2	Mk-MRPT2 single point. $^1A_1$ F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies for H2O
cbs-xtpl-dict	Extrapolated water energies
dfomp3-2	DF-OMP3 cc-pVDZ energy for the H2O+ cation
dfremp-1	density fitted REMP/cc-pVDZ energies for the CO2 molecule.
fci-dipole	6-31G H2O Test FCI Energy Point
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
opt-irc-1	Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
cbs-xtpl-freq	Various gradients for a strained helium dimer and water molecule
linK-1	RHF Linear Exchange Algorithm test for water
stability3	Test LDA stability analysis against QChem.
freq-isotope2	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
soscf-ref	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
extern3	External potential calculation with one Ghost atom and one point charge at the same position.
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)
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.
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
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.
cbs-xtpl-energy-conv	Extrapolated water energies - conventional integrals version
x2c3	Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
nbody-nocp-gradient	Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
scf-response1	Compute the dipole, quadrupole, and traceless quadrupoles for water.
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
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
scf-hess1	RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
olccd-grad1	OLCCD cc-pVDZ gradient for the H2O molecule.
cc4a	RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
dft2	DFT Functional Test
scf6	Tests RHF/ROHF/UHF SCF gradients
scf-guess-read3	Test if the the guess read in the same basis converges.
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.
tdscf-1	td-uhf test on triplet states of methylene (rpa)
mbis-4	MBIS calculation on NaCl
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
dfrasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
sapt-dft1	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
mom-h2o-4	MOM excitation from LUMO HOMO+4
sapt-dft-lrc	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
dft-b3lyp	Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
matrix2	An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
cdremp-2	Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical
dfomp2p5-grad1	DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
dfomp2p5-1	DF-OMP2.5 cc-pVDZ energy for the H2O 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.
stability2	ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
nbody-vmfc-hessian	Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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.
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
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.
tdscf-7	TD-HF test variable access
cc35	CC3(ROHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
mom-h2o-3	MOM excitation from LUMO HOMO+3
pywrap-bfs	apply linear fragmentation algorithm to a water cluster
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
olccd3	OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical
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.
fsapt-ext-abc	FSAPT with external charge on trimer
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)
mcscf1	ROHF 6-31G** energy of the $^{3}B_1$ state of CH2, with Z-matrix input. The occupations are specified explicitly.
mints10	H2 with tiny basis set, to test basis set parser’s handling of integers
mints12	test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule
mp2-h	check that methods can act on single atom
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.
mp2-1	All-electron MP2 6-31G** geometry optimization of water
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.
dct12	Spin-restricted DC-06 counterpart of dct1.
ao-dfcasscf-sp	CASSCF/6-31G** energy point
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
cc12	Single point energies of multiple excited states with EOM-CCSD
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
dfomp3-1	DF-OMP3 cc-pVDZ energy for the H2O molecule.
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
sapt-dft-api	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
cc54	CCSD dipole with user-specified basis set
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!
fnocc7	Test fnocc with linear dependencies
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
scf7	Tests SCF gradient in the presence of a dipole field
psimrcc-sp1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
olccd1	OLCCD cc-pVDZ energy for the H2O molecule.
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
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.
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
mints-helper	A general test of the MintsHelper function
dfcasscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule
ci-property	CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
scf-upcast-custom-basis	test scf castup with custom basis sets
dct10	The multiple guesses for DCT amplitudes for ODC-12.
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
dft-grad1	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii
sapt-ecp	sapt0 of charged system in ECP basis set
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$)
scf-freq1	Analytic vs. finite difference DF-SCF frequency test for water.
cbs-xtpl-alpha	Extrapolated water energies
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.
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
tu5-sapt	Example SAPT computation for etheneethine (i.e., ethyleneacetylene), test case 16 from the S22 database
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
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.
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
casscf-semi	CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.
scf-cholesky-basis	incremental Cholesky filtered SCF
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A_1$ excited state of H2O+ (B1 excitation)
cisd-sp	6-31G** H2O Test CISD Energy Point
cdremp-1	Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.
mp2-property	MP2 cc-pvDZ properties for Nitrogen oxide
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
scf-hess2	UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly
cc56	EOM-CCSD/6-31g excited state transition data for water cation
dfomp2p5-grad2	DF-OMP2.5 cc-pVDZ gradients 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.
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
nbody-he-cluster	MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
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.
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
fnocc3	Test FNO-QCISD(T) computation
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
aediis-2	EDIIS test case from 10.1063/1.1470195
scf-ecp3	Water-Argon complex with ECP present; check of UHF Hessian
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.
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.
dfmp2-grad1	DF-MP2 cc-pVDZ gradients 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.
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
dft1-alt	DFT Functional Test
dct-grad1	Various DCT analytic gradients for the O2 molecule with 6-31G basis set
fd-freq-gradient-large	SCF DZ finite difference frequencies by gradients for C4NH4
nbody-cp-gradient	Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
scf-level-shift-rks	SCF level shift on an RKS computation
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)
sapt9	usapt example with empty beta
dft-grad-lr1	wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii
dfmp2-fc	Kr–Kr nocp energies with all-electron basis set to check frozen core
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.
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
dfep2-1	Compute three IP and 2 EA’s for the PH3 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.
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
lccd-grad2	LCCD cc-pVDZ gradient for the NO radical
dlpnomp2-3	comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set
dft1	DFT Functional Test all values update for new BraggSlater radii
cubeprop-esp	RHF orbitals and density for water.
frac-traverse	Scan fractional occupation of electrons updated values due to new BraggSlater radii
dft-custom	DFT custom functional test
cc13b	Tests RHF CCSD(T)gradients
sad-scf-type	Test SAD SCF guesses on noble gas atom
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.
cc51	EOM-CC3/cc-pVTZ on H2O
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
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.
dforemp-grad2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
mints2-bse	Similar to mints2, but using the BSE to specify the basis sets
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
sapt0-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
nbo	Generation of NBO file
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dfccsd-t-grad2	DF-CCSD(T) cc-pVDZ gradient for the NH molecule.
dlpnomp2-1	comparison of DF-MP2 and DLPNO-MP2
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cubeprop-frontier	ROHF frontier orbitals of CH2(s) and CH2(t).
omp3-3	OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical
freq-isotope1	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
dct6	DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.
fsapt-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
density-screen-2	RKS Density Matrix based-Integral Screening Test for benzene
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
mbis-2	MBIS calculation on OH- (Expanded Arrays)
dfep2-2	Compute three IP and 2 EA’s for the PH3 molecule
frac-ip-fitting	Omega optimization for LRC functional wB97 on water
pywrap-cbs1	Various basis set extrapolation tests
cc52	CCSD Response for H2O2
mints-benchmark	run some BLAS benchmarks
psimrcc-fd-freq2	Mk-MRCCSD frequencies. $^1A_1$ O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
freq-masses	check nonphysical masses possible
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
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.
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cc17	Single point energies of multiple excited states with EOM-CCSD
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
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.
explicit-am-basis	Check that basis sets can be input with explicit angular momentum format
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
opt13	B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii
opt-full-hess-every	SCF/sto-3g optimization with a hessian every step
casscf-sp	CASSCF/6-31G** energy point
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.
dfccsdt2	DF-CCSD(T) cc-pVDZ energy for the NH molecule.
dft-reference	MP2 with a PBE0 reference computation
options1	check all variety of options parsing
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.
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B_1$ state of H2O+ (A1 excitation)
fnocc5	Test FNO-DF-CCSD(T) energy
omp2p5-2	OMP2.5 cc-pVDZ energy for the H2O molecule.
dft-grad-lr3	wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii
dfmp2-grad3	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.
nbody-multi-level-2	many-body different levels of theory on each body of helium tetramer
oremp-grad1	integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
dfmp2-grad5	Tests DF-MP2 gradient in the presence of a dipole field
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
scf-occ	force occupations in scf
dfomp2-grad3	Tests OMP2 gradient in the presence of a dipole field
decontract	RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
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
cdoremp-energy2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
dft-freq-analytic1	Analytic SVWN frequencies, compared to finite difference values
mbis-1	MBIS calculation on H2O
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
pubchem2	Superficial test of PubChem interface
dfmp2-ecp	Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
fsapt-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
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.
dfomp3-grad1	DF-OMP3 cc-pVDZ gradients for the H2O molecule.
remp-energy1	integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
dft-custom-gga	DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
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.
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
ddd-function-kwargs	check distributed driver is correctly passing function kwargs
sapt-compare	SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.
mints3	Test individual integral objects for correctness.
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
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.
dft-grad-lr2	Tests CAM gradients with and without XC pieces to narrow grid error
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
cepa1	cc-pvdz H2O Test CEPA(1) Energy
dfcasscf-fzc-sp	CASSCF/6-31G** energy point
dft-grac	Gradient regularized asymptotic correction (GRAC) test.
mbis-5	MBIS calculation on ZnO
soscf-large	Second-order SCF convergnece: Benzene
scf-property	UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
cc13c	Tests RHF CCSD(T)gradients
x2c-perturb-h	Test SFX2C-1e with a static electric field on He aug-cc-pVTZ
opt12	SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
cisd-sp-2	6-31G** H2O Test CISD Energy Point
fsapt2	A very quick correctness test of F-SAPT (see fsapt1 for a real example)
scf-dipder	Test SCF dipole derivatives against old Psi3 reference values
scf-uhf-grad-nobeta	UHF gradient for a one-electron system (no beta electrons).
pywrap-align	apply linear fragmentation algorithm to a water cluster
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.
fnocc6	Test method/basis with disk_df
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
cc13	UHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
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.
dlpnomp2-2	comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation
cepa-module	routing check on lccd, lccsd, cepa(0).
dfccsd-t-grad1	DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.
olccd2	OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical
ao-casscf-sp	CASSCF/6-31G** energy point
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
dfmp2-freq1	DF-MP2 frequency by difference of energies for H2O
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.
cc33	CC3(UHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
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.
lccd-grad1	LCCD cc-pVDZ gradient for the H2O molecule.
sapt-exch-ind-inf	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
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.
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.
dfccsdt1	DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
cc16	ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B_1$ CH2 single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$ )
frac-sym	Fractional occupation with symmetry
scf-ecp2	Water-Argon complex with ECP present; check of RHF Hessian
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
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.
dfomp3-grad2	DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
mbis-6	MBIS calculation on H2O
omp2-3	OMP2 cc-pVDZ energy for the NO radical
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
mp2p5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
cbs-xtpl-gradient	Various gradients for a strained helium dimer and water molecule
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
cdoremp-energy1	Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.
density-screen-1	RHF Density Matrix based-Integral Screening Test for water
numpy-array-interface	Numpy interface testing
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.
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
linK-3	UHF and ROHF Linear Exchange Algorithm test for benzyl cation
cc13d	Tests analytic CC2 gradients
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
cc13a	UHF-CCSD(T)/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
scf3	File retention, docc, socc, and bond distances specified explicitly.
phi-ao	Test computing values of basis functions (puream and non-puream) at points
fsaptd-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
scf-hess5	DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb
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.
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
opt11	Transition-state optimizations of HOOH to both torsional transition states.
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
dforemp-grad1	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
aediis-1	ADIIS test case, from 10.1063/1.3304922
cc3	cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
scf-guess-read2	Test if the the guess read in the same basis converges.
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
dft-grad-meta	meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii
fsapt-ext	Quick test of external potential in F-SAPT (see fsapt1 for a real example)
dfomp2p5-2	DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
scf-level-shift-cuhf	SCF level shift on a CUHF computation
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.
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
rasci-h2o	RASCI/6-31G** H2O Energy Point
basis-ecp	check mixing ECP and non-ECP orbital/fitting basis sets in a session
cbs-xtpl-opt	Various extrapolated optimization methods for the H2 molecule
dct-grad4	Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
mbis-3	MBIS calculation on OH radical
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
props4	Electrostatic potential and electric field evaluated on a grid around water.
fnocc4	Test FNO-DF-CCSD(T) energy
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
omp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
dft-omega	Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
fsapt-ext-abc2	FSAPT with external charge on dimer
sapt-dft2	SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
dft-freq-analytic2	Analytic UKS SVWN frequencies, compared to finite difference values
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)
cc7	Tests CCENERGY’s CCSD gradient in the presence of a dipole field
sapt-exch-disp-inf	SAPT0 with S^inf exch-disp20
omp2p5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
nbody-hessian	Computation of VMFC-corrected HF dimer Hessian
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.
sapt-sf1	Tests the Psi4 SF-SAPT code
dft-jk	DFT JK on-disk test
omp2p5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
scf-auto-cholesky	Cholesky filter a complete basis
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
psimrcc-fd-freq1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
opt9	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)
fnocc2	Test G2 method for H2O
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
opt8	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
remp-energy2	integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation
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.
fcidump	test FCIDUMP functionality for rhf/uhf
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
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
olccd-freq1	OLCCD cc-pVDZ freqs for C2H2
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.
dfccsdat2	DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.
dct-grad3	Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
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.
dct7	DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.