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
cc12	Single point energies of multiple excited states with EOM-CCSD
dfomp3-grad2	DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
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.
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.
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
density-screen-2	RKS Density Matrix based-Integral Screening Test for benzene
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
pywrap-bfs	apply linear fragmentation algorithm to a water cluster
phi-ao	Test computing values of basis functions (puream and non-puream) at points
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
dft-grad-lr3	wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii
frac-traverse	Scan fractional occupation of electrons updated values due to new BraggSlater radii
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!
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
scf7	Tests SCF gradient in the presence of a dipole field
nbody-nocp-gradient	Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
fsapt-ext-abc-au	analog of fsapt-ext-abc with molecule and external potentials in Bohr
props4	Electrostatic potential and electric field evaluated on a grid around water.
cc35	CC3(ROHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
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.
fci-coverage	6-31G H2O Test for coverage
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.
x2c3	Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
cbs-parser	mtd/basis syntax examples
linK-2	RKS Linear Exchange Algorithm test for benzene
cc17	Single point energies of multiple excited states with EOM-CCSD
fsapt2	A very quick correctness test of F-SAPT (see fsapt1 for a real example)
frac-ip-fitting	Omega optimization for LRC functional wB97 on water
sapt-dft2	SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
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.
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
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.
soscf-dft	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
fnocc5	Test FNO-DF-CCSD(T) energy
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.
opt8	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
mints12	test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule
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.
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.
nbody-vmfc-hessian	Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
nbody-cp-gradient	Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
pywrap-align	apply linear fragmentation algorithm to a water cluster
cc4a	RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
scf-hess4	DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
cc25	Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
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.
fsapt-ext	Quick test of external potential in F-SAPT (see fsapt1 for a real example)
mbis-4	MBIS calculation on NaCl
cubeprop	RHF orbitals and density for water.
olccd-grad1	OLCCD cc-pVDZ gradient for the H2O molecule.
tdscf-5	td-camb3lyp with DiskDF and method/basis specification
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.
psimrcc-fd-freq1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
soscf-ref	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
cubeprop-esp	RHF orbitals and density for water.
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
casscf-sp	CASSCF/6-31G** energy point
linK-3	UHF and ROHF Linear Exchange Algorithm test for benzyl cation
mcscf1	ROHF 6-31G** energy of the $^{3}B_1$ state of CH2, with Z-matrix input. The occupations are specified explicitly.
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.
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
cepa-module	routing check on lccd, lccsd, cepa(0).
cc54	CCSD dipole with user-specified basis set
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
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.
cc51	EOM-CC3/cc-pVTZ on H2O
density-screen-1	RHF Density Matrix based-Integral Screening Test for water
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
olccd3	OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical
dfccsd-t-grad2	DF-CCSD(T) cc-pVDZ gradient for the NH molecule.
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
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.
dfremp-1	density fitted REMP/cc-pVDZ energies for the CO2 molecule.
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
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.
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.
scf-ecp2	Water-Argon complex with ECP present; check of RHF Hessian
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
scf-response3	UHF Dipole Polarizability Test
nbody-vmfc-gradient	Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
dfccsdt1	DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
scf-ecp3	Water-Argon complex with ECP present; check of UHF Hessian
omp3-3	OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical
cbs-xtpl-func	optimization with method defined via cbs
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)
mbis-2	MBIS calculation on OH- (Expanded Arrays)
dft-freq-analytic1	Analytic SVWN frequencies, compared to finite difference values
dforemp-grad1	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
fd-gradient	SCF STO-3G finite-difference tests
cc5	RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion
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
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
cc33	CC3(UHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
tdscf-3	td-wb97x excitation energies of singlet states of h2o, wfn passing
mom-h2o-4	MOM excitation from LUMO HOMO+4
rasci-h2o	RASCI/6-31G** H2O Energy Point
cc13	UHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
linK-1	RHF Linear Exchange Algorithm test for water
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
scf-level-shift-rohf	SCF level shift on an ROHF computation
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
scf-guess-read2	Test if the the guess read in the same basis converges.
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
omp2p5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
dfomp2p5-2	DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies for H2O
sapt10	usapt example with empty beta due to frozen core
options1	check all variety of options parsing
cc10	ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
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
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
dft1	DFT Functional Test all values update for new BraggSlater radii
dct12	Spin-restricted DC-06 counterpart of dct1.
mp2f12-1	comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10
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)
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)
dfremp-2	density fitted REMP/cc-pVDZ energies for the CH3 radical
olccd2	OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical
fsapt-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)
ddd-function-kwargs	check distributed driver is correctly passing function kwargs
dlpnomp2-3	comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
fcidump	test FCIDUMP functionality for rhf/uhf
mints3	Test individual integral objects for correctness.
cdoremp-energy2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
cc16	ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B_1$ CH2 single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$ )
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A_1$ excited state of H2O+ (B1 excitation)
scf-property	UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
dfccsdt2	DF-CCSD(T) cc-pVDZ energy for the NH molecule.
tdscf-4	td-wb97x singlet excitation energies of methylene (tda)
fsaptd-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
cc13d	Tests analytic CC2 gradients
cc7	Tests CCENERGY’s CCSD gradient in the presence of a dipole field
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.
scf-level-shift-rks	SCF level shift on an RKS computation
scf3	File retention, docc, socc, and bond distances specified explicitly.
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
opt-irc-2	Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
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.
opt-freeze-coords	SCF/cc-pVDZ optimization example with frozen cartesian
dct-grad4	Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
mbis-5	MBIS calculation on ZnO
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.
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.
omp2p5-2	OMP2.5 cc-pVDZ energy for the H2O molecule.
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cc14	ROHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
dft-custom	DFT custom functional test
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
opt-irc-1	Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
ao-casscf-sp	CASSCF/6-31G** energy point
cc56	EOM-CCSD/6-31g excited state transition data for water cation
fsapt-ext-abc2	FSAPT with external charge on dimer
olccd-freq1	OLCCD cc-pVDZ freqs for C2H2
scf-level-shift-uhf	SCF level shift on a UHF computation
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.
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
dft-grad-disk	A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory
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
dfmp2-freq2	DF-MP2 frequency by difference of energies for H2O
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.
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
mbis-1	MBIS calculation on H2O
scf-dipder	Test SCF dipole derivatives against old Psi3 reference values
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
mp2-h	check that methods can act on single atom
embpot1	External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality.
scf-auto-cholesky	Cholesky filter a complete basis
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
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.
mints2-bse	Similar to mints2, but using the BSE to specify the basis sets
dft-reference	MP2 with a PBE0 reference computation
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
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.
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.
fnocc2	Test G2 method for H2O
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
tdscf-1	td-uhf test on triplet states of methylene (rpa)
mom-h2o-3	MOM excitation from LUMO HOMO+3
dft-jk	DFT JK on-disk test
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
scf-hess2	UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly
dfmp2-grad3	DF-MP2 cc-pVDZ gradients for the H2O molecule.
cbs-xtpl-energy-conv	Extrapolated water energies - conventional integrals version
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
cbs-xtpl-energy	Extrapolated water energies - density-fitted version
scf-response2	Compute the dipole polarizability for water with custom basis set.
dft-custom-hybrid	DFT (hybrids) test of implementations in: hybrid_superfuncs.py
soscf-large	Second-order SCF convergnece: Benzene
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.
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.
mp2p5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dct6	DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.
sapt-compare	SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
dct7	DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
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
sapt-dft-lrc	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
dft-custom-dhdf	DSD-PBEP86 S22 Ammonia test
cbs-xtpl-opt	Various extrapolated optimization methods for the H2 molecule
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, 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.
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.
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
mbis-6	MBIS calculation on H2O
sapt0-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
dfomp2p5-1	DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
olccd-grad2	OLCCD cc-pVDZ gradient for the NO radical
cisd-sp-2	6-31G** H2O Test CISD Energy Point
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
omp3-2	OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical
tdscf-2	td-uhf test on triplet states of methylene (tda), wfn passing
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
scf-ecp	Water-Argon complex with ECP present; check of energies and forces.
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
scf-freq1	Analytic vs. finite difference DF-SCF frequency test for water.
fd-freq-gradient-large	SCF DZ finite difference frequencies by gradients for C4NH4
mints10	H2 with tiny basis set, to test basis set parser’s handling of integers
dft-grad-meta	meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii
scf-level-shift-cuhf	SCF level shift on a CUHF computation
mp2-property	MP2 cc-pvDZ properties for Nitrogen oxide
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$)
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
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.
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
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
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
psimrcc-sp1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
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
omp2p5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
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
dfmp2-grad1	DF-MP2 cc-pVDZ gradients for the H2O molecule.
dct4	DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.
dct-grad1	Various DCT analytic gradients for the O2 molecule with 6-31G basis set
dft-grac	Gradient regularized asymptotic correction (GRAC) test.
cdremp-2	Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical
dfomp3-grad1	DF-OMP3 cc-pVDZ gradients for the H2O molecule.
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.
tdscf-6	td-camb3lyp with DiskDF and method/basis specification
cbs-xtpl-alpha	Extrapolated water energies
dct10	The multiple guesses for DCT amplitudes for ODC-12.
scf-hess1	RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
dft2	DFT Functional Test
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
dft-omega	Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii
dfrasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
dfcasscf-fzc-sp	CASSCF/6-31G** 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.
cc32	CC3/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
dfccsdat2	DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.
dfcasscf-sp	CASSCF/6-31G** energy point
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
scf-guess	Test initial SCF guesses on FH and FH+ in cc-pVTZ basis
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
dft-freq-analytic2	Analytic UKS SVWN frequencies, compared to finite difference values
dfomp2p5-grad1	DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
mp2-1	All-electron MP2 6-31G** geometry optimization of water
dfccsd-t-grad1	DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.
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.
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
matrix2	An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating
cc13b	Tests RHF CCSD(T)gradients
dfomp3-2	DF-OMP3 cc-pVDZ energy for the H2O+ cation
scf-guess-read1	Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
dfmp2-fc	Kr–Kr nocp energies with all-electron basis set to check frozen core
basis-ecp	check mixing ECP and non-ECP orbital/fitting basis sets in a session
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.
dfep2-1	Compute three IP and 2 EA’s for the PH3 molecule
opt12	SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
fsapt-ext-abc	FSAPT with external charge on trimer
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
fsapt-d4	Tests SAPT0-D corrections, with a variety of damping functions/parameters
dct-grad3	Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
scf-response1	Compute the dipole, quadrupole, and traceless quadrupoles for water.
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
fnocc3	Test FNO-QCISD(T) computation
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.
sapt-exch-disp-inf	SAPT0 with S^inf exch-disp20
dft-grad2	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii
dft-pruning	Tests all grid pruning options available and screening of small weights. Check against grid size.
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
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.
nbody-hessian	Computation of VMFC-corrected HF dimer Hessian
casscf-fzc-sp	CASSCF/6-31G** energy point
x2c-perturb-h	Test SFX2C-1e with a static electric field on He aug-cc-pVTZ
nbo	Generation of NBO file
sapt-sf1	Tests the Psi4 SF-SAPT code
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
frac-sym	Fractional occupation with symmetry
dfomp3-1	DF-OMP3 cc-pVDZ energy for the H2O molecule.
opt9	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
nbody-multi-level	Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
dfcasscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule
mints-helper	A general test of the MintsHelper function
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.
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
cepa1	cc-pvdz H2O Test CEPA(1) Energy
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
dfccsdat1	DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
extern5	External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
dfmp2-ecp	Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
mp2p5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
dfmp2-grad5	Tests DF-MP2 gradient in the presence of a dipole field
cbs-xtpl-freq	Various gradients for a strained helium dimer and water molecule
dfep2-2	Compute three IP and 2 EA’s for the PH3 molecule
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
scf-hess5	DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb
dfmp2-freq1	DF-MP2 frequency by difference of energies for H2O
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
dfccsd-grad2	DF-CCSD cc-pVDZ gradient for the NH molecule.
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
freq-isotope1	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
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
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.
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.
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
fd-freq-gradient	SCF STO-3G finite-differences frequencies from gradients for H2O
oremp-grad1	integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
dct11	Restricted DF-DCT ODC-12 energies with linearly dependent basis functions
psimrcc-fd-freq2	Mk-MRCCSD frequencies. $^1A_1$ O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
sapt11	sapt example with orbital freezing with alkali metal and dMP2
pywrap-cbs1	Various basis set extrapolation tests
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
omp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
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.
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)
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.
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.
freq-masses	check nonphysical masses possible
explicit-am-basis	Check that basis sets can be input with explicit angular momentum format
numpy-array-interface	Numpy interface testing
opt-full-hess-every	SCF/sto-3g optimization with a hessian every step
aediis-2	EDIIS test case from 10.1063/1.1470195
scf6	Tests RHF/ROHF/UHF SCF gradients
dft1-alt	DFT Functional Test
sapt-dft1	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
dft-grad-lr1	wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
lccd-grad2	LCCD cc-pVDZ gradient for the NO radical
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
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.
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.
sapt-exch-ind-inf	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
sapt-dft-api	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
sapt-ecp	sapt0 of charged system in ECP basis set
dfmp2f12-1	comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10
psimrcc-pt2	Mk-MRPT2 single point. $^1A_1$ F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dfomp2-grad3	Tests OMP2 gradient in the presence of a dipole field
scf-occ	force occupations in scf
fci-dipole	6-31G H2O Test FCI Energy Point
sad-scf-type	Test SAD SCF guesses on noble gas atom
cc8	UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
tu5-sapt	Example SAPT computation for etheneethine (i.e., ethyleneacetylene), test case 16 from the S22 database
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.
scf-upcast-custom-basis	test scf castup with custom basis sets
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
scf-coverage	Lithium test for coverage
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
ddd-deriv	Sample HF/cc-pVDZ H2O computation all derivatives
fci-h2o-2	6-31G H2O Test FCI Energy Point
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
olccd1	OLCCD cc-pVDZ energy for the H2O molecule.
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.
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.
freq-isotope2	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs
mbis-3	MBIS calculation on OH radical
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
remp-energy1	integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation
mints-benchmark	run some BLAS benchmarks
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.
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
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-guess-read3	Test if the the guess read in the same basis converges.
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
ci-property	CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
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.
stability3	Test LDA stability analysis against QChem.
scf-uhf-grad-nobeta	UHF gradient for a one-electron system (no beta electrons).
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
scf-cholesky-basis	incremental Cholesky filtered SCF
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
pubchem2	Superficial test of PubChem interface
omp2p5-1	OMP2.5 cc-pVDZ energy for the H2O molecule.
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)
cbs-xtpl-gradient	Various gradients for a strained helium dimer and water molecule
decontract	RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
fnocc4	Test FNO-DF-CCSD(T) energy
fnocc6	Test method/basis with disk_df
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
cdoremp-energy1	Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.
fsapt-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
cubeprop-frontier	ROHF frontier orbitals of CH2(s) and CH2(t).
scf-hess3	CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb
isapt2	This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
cc-module	check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules
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.
casscf-semi	CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.
remp-energy2	integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
nbody-convergence	Convergence of many-body gradients of different BSSE schemes
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
dfomp2p5-grad2	DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
cc13c	Tests RHF CCSD(T)gradients
opt13	B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii
nbody-he-cluster	MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
mints15	check SP basis Fortran exponent parsing
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B_1$ CH2.
dlpnomp2-2	comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation
cbs-delta-energy	Extrapolated energies with delta correction
ao-dfcasscf-sp	CASSCF/6-31G** energy point
x2c1	Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
dft-ghost	DFT Functional Test for Range-Seperated Hybrids and Ghost atoms
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
fnocc7	Test fnocc with linear dependencies
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
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.
opt11	Transition-state optimizations of HOOH to both torsional transition states.
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B_1$ state of H2O+ (A1 excitation)
omp2-3	OMP2 cc-pVDZ energy for the NO radical
nbody-multi-level-2	many-body different levels of theory on each body of helium tetramer
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
nbody-he-4b	MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas
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.
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.
fci-h2o	6-31G H2O Test FCI Energy Point
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cisd-sp	6-31G** H2O Test CISD Energy Point
cbs-xtpl-dict	Extrapolated water energies
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
cdremp-1	Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.
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.
dft-b3lyp	Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
extern3	External potential calculation with one Ghost atom and one point charge at the same position.
nbody-freq	Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
dforemp-grad2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
cc52	CCSD Response for H2O2
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
sapt9	usapt example with empty beta
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
dft-custom-gga	DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
nbody-intermediates	HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here
dft-grad-lr2	Tests CAM gradients with and without XC pieces to narrow grid error
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
lccd-grad1	LCCD cc-pVDZ gradient for the H2O molecule.
dft-grad1	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
dft-smoke	DFT Functional Smoke Test
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
stability2	ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
tdscf-7	TD-HF test variable access
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
dlpnomp2-1	comparison of DF-MP2 and DLPNO-MP2
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.
cc13a	UHF-CCSD(T)/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory