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.

• BRIANQC
• CFOUR
• CHEMPS2
• COOKBOOK
• DFTD3
• DFTD4
• DKH
• LIBEFP
• GCP
• GDMA
• GPU_DFCC
• JSON
• MRCC
• PCMSOLVER
• PSI4NUMPY
• PYTHON
• SIMINT
• SNSMP2
• V2RDM_CASSCF

Sample inputs for PSI4 as distributed are below.

Input File	Description
pubchem2	Superficial test of PubChem interface
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
fnocc7	Test fnocc with linear dependencies
frac-ip-fitting	Omega optimization for LRC functional wB97 on water
cepa1	cc-pvdz H2O Test CEPA(1) Energy
dfremp-1	density fitted REMP/cc-pVDZ energies for the CO2 molecule.
dft-b2plyp	Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.
mints4	A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.
nbody-vmfc-gradient	Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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.
cc13c	Tests RHF CCSD(T)gradients
tdscf-1	td-uhf test on triplet states of methylene (rpa)
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
dct12	Spin-restricted DC-06 counterpart of dct1.
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.
dct-grad1	Various DCT analytic gradients for the O2 molecule with 6-31G basis set
dlpnocc-1	comparison of DF-CCSD(T) and DLPNO-CCSD(T) In the limit of zero PNO cutoffs, DF and DLPNO should exactly match There should not be enough sparsity in water to affect the other parameters The reference DF-CCSD(T) values are stored and not rerun This is also a test of the completely in core DLPNO algorithm (hence memory is NOT toggled)
linK-1	RHF Linear Exchange Algorithm test for water
cc54	CCSD dipole with user-specified basis set
tdscf-4	td-wb97x singlet excitation energies of methylene (tda)
tdscf-6	td-camb3lyp with DiskDF and method/basis specification
soscf-large	Second-order SCF convergnece: Benzene
omp2p5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
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.
ao-casscf-sp	CASSCF/6-31G** energy point
cubeprop	RHF orbitals and density for water.
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
sapt-dft1	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
freq-isotope2	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
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.
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
mints2-bse	Similar to mints2, but using the BSE to specify the basis sets
dft2	DFT Functional Test
omp3-2	OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical
mom-h2o-4	MOM excitation from LUMO HOMO+4
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
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)
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
scf7	Tests SCF gradient in the presence of a dipole field
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
dft-ghost	DFT Functional Test for Range-Seperated Hybrids and Ghost atoms
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
extern5	External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential
dfomp2-grad3	Tests OMP2 gradient in the presence of a dipole field
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
scf-upcast-custom-basis	test scf castup with custom basis sets
cc8	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
dfmp2-grad3	DF-MP2 cc-pVDZ gradients for the H2O molecule.
dft-grad2	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
dlpnomp2-3	comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set
scf3	File retention, docc, socc, and bond distances specified explicitly.
cbs-xtpl-opt	Various extrapolated optimization methods for the H2 molecule
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.
dlpnomp2-2	comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation
dft-omega	Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii
nbody-multi-level	Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
scf-hess3	CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb
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.
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
explicit-am-basis	Check that basis sets can be input with explicit angular momentum format
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.
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.
scf-coverage	Lithium test for coverage
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.
ci-property	CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
fcidump	test FCIDUMP functionality for rhf/uhf
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
mints-helper	A general test of the MintsHelper function
numpy-array-interface	Numpy interface testing
pywrap-cbs1	Various basis set extrapolation tests
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
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
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
fsapt-ext-abc-au	analog of fsapt-ext-abc with molecule and external potentials in Bohr
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
lccd-grad1	LCCD cc-pVDZ gradient for the H2O molecule.
cdremp-2	Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
nbody-vmfc-hessian	Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
cc7	Tests CCENERGY’s CCSD gradient in the presence of a dipole field
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
sapt11	sapt example with orbital freezing with alkali metal and dMP2
fsaptd-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
scf-freq1	Analytic vs. finite difference DF-SCF frequency test for water.
dfccsd-t-grad1	DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.
phi-ao	Test computing values of basis functions (puream and non-puream) at points
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
density-screen-1	RHF Density Matrix based-Integral Screening Test for water
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.
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
olccd-grad2	OLCCD cc-pVDZ gradient for the NO radical
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
opt-freeze-coords	SCF/cc-pVDZ optimization example with frozen cartesian
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
opt-irc-2	Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
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.
nbody-intermediates	HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here
cbs-xtpl-dict	Extrapolated water energies
dct11	Restricted DF-DCT ODC-12 energies with linearly dependent basis functions
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
dft-freq-analytic2	Analytic UKS SVWN frequencies, compared to finite difference values
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
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
dfomp2p5-grad1	DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
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.
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
fsapt2	A very quick correctness test of F-SAPT (see fsapt1 for a real example)
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
scf-response1	Compute the dipole, quadrupole, and traceless quadrupoles for water.
sapt9	usapt example with empty beta
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
dft-smoke	DFT Functional Smoke Test
basis-ecp	check mixing ECP and non-ECP orbital/fitting basis sets in a session
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
pywrap-align	apply linear fragmentation algorithm to a water cluster
fci-coverage	6-31G H2O Test for coverage
cbs-xtpl-func	optimization with method defined via cbs
density-screen-2	RKS Density Matrix based-Integral Screening Test for benzene
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
scf-occ	force occupations in scf
fnocc4	Test FNO-DF-CCSD(T) energy
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
dlpnocc-4	Decane chain at different pno convergences (databases/bench12.py)
dct-grad3	Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
lccd-grad2	LCCD cc-pVDZ gradient for the NO radical
aediis-1	ADIIS test case, from 10.1063/1.3304922
freq-masses	check nonphysical masses possible
sapt-ecp	sapt0 of charged system in ECP basis set
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.
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
dft-custom-hybrid	DFT (hybrids) test of implementations in: hybrid_superfuncs.py
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.
tdscf-3	td-wb97x excitation energies of singlet states of h2o, wfn passing
mbis-2	MBIS calculation on OH- (Expanded Arrays)
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
mbis-3	MBIS calculation on OH radical
options1	check all variety of options parsing
x2c-perturb-h	Test SFX2C-1e with a static electric field on He aug-cc-pVTZ
casscf-fzc-sp	CASSCF/6-31G** energy point
cepa-module	routing check on lccd, lccsd, cepa(0).
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.
decontract	RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
cc3	cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
scf-ecp	Water-Argon complex with ECP present; check of energies and forces.
mints3	Test individual integral objects for correctness.
omp2-3	OMP2 cc-pVDZ energy for the NO radical
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.
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
dlpnocc-2	comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
nbody-cp-gradient	Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
cc10	ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical
dft1-alt	DFT Functional Test
olccd1	OLCCD cc-pVDZ energy for the H2O molecule.
props4	Electrostatic potential and electric field evaluated on a grid around water.
casscf-semi	CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.
fnocc5	Test FNO-DF-CCSD(T) energy
remp-energy2	integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation
stability3	Test LDA stability analysis against QChem.
cbs-xtpl-gradient	Various gradients for a strained helium dimer and water molecule
dfep2-2	Compute three IP and 2 EA’s for the PH3 molecule
fci-h2o	6-31G H2O Test FCI Energy Point
omp2-1	OMP2 cc-pVDZ energy 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
cubeprop-frontier	ROHF frontier orbitals of CH2(s) and CH2(t).
dfomp2p5-1	DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
opt-full-hess-every	SCF/sto-3g optimization with a hessian every step
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
dfcasscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule
mbis-1	MBIS calculation on 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.
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.
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.
extern1	External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
dfcasscf-fzc-sp	CASSCF/6-31G** energy point
scf-guess-read2	Test if the the guess read in the same basis converges.
nbody-he-4b	MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
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.
dfmp2-freq1	DF-MP2 frequency by difference of energies for H2O
linK-2	RKS Linear Exchange Algorithm test for benzene
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
nbody-he-cluster	MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
tdscf-7	TD-HF test variable access
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.
cc17	Single point energies of multiple excited states with EOM-CCSD
x2c3	Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
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
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
scf6	Tests RHF/ROHF/UHF SCF gradients
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
mom-h2o-3	MOM excitation from LUMO HOMO+3
cc32	CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
omp2p5-1	OMP2.5 cc-pVDZ energy for the H2O molecule.
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)
cisd-sp	6-31G** H2O Test CISD Energy Point
dfmp2-fc	Kr–Kr nocp energies with all-electron basis set to check frozen core
cbs-xtpl-alpha	Extrapolated water energies
rasci-h2o	RASCI/6-31G** H2O Energy Point
remp-energy1	integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation
matrix2	An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
tdscf-5	td-camb3lyp with DiskDF and method/basis specification
sapt-exch-disp-inf	SAPT0 with S^inf exch-disp20
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
opt9	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
dfccsdat2	DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.
cbs-xtpl-energy-conv	Extrapolated water energies - conventional integrals version
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
dft-custom-dhdf	DSD-PBEP86 S22 Ammonia test
cc5	RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion
opt12	SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
psimrcc-fd-freq2	Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
sapt-dft-lrc	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
dfcasscf-sp	CASSCF/6-31G** energy point
dforemp-grad1	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
dct-grad4	Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
dlpnocc-3	comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun
opt11	Transition-state optimizations of HOOH to both torsional transition states.
olccd2	OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical
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.
fd-freq-gradient	SCF STO-3G finite-differences frequencies from gradients for H2O
dfccsdt2	DF-CCSD(T) cc-pVDZ energy for the NH molecule.
scf-hess1	RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
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
cc-module	check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules
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.
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
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
dfmp2-freq2	DF-MP2 frequency by difference of energies for H2O
sapt-sf1	Tests the Psi4 SF-SAPT code
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.
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.
linK-3	UHF and ROHF Linear Exchange Algorithm test for benzyl cation
sapt0-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
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.
dfomp3-1	DF-OMP3 cc-pVDZ energy for the H2O 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.
dft-custom-gga	DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
dfomp2p5-2	DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
ao-dfcasscf-sp	CASSCF/6-31G** energy point
frac-sym	Fractional occupation with symmetry
dct10	The multiple guesses for DCT amplitudes for ODC-12.
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.
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.
dft-pruning	Tests all grid pruning options available and screening of small weights. Check against grid size.
mp2-1	All-electron MP2 6-31G** geometry optimization of water
soscf-ref	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
cbs-xtpl-freq	Various gradients for a strained helium dimer and water molecule
fsapt-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
dft-jk	DFT JK on-disk test
dft-grad1	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cc35	CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
sapt10	usapt example with empty beta due to frozen core
cc13a	UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
mp2-property	MP2 cc-pvDZ properties for Nitrogen oxide
dforemp-grad2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
fsapt-ext	Quick test of external potential in F-SAPT (see fsapt1 for a real example)
scf-dipder	Test SCF dipole derivatives against old Psi3 reference values
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
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.
nbody-nocp-gradient	Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
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)
mbis-5	MBIS calculation on ZnO
dfmp2-grad5	Tests DF-MP2 gradient in the presence of a dipole field
scf-response2	Compute the dipole polarizability for water with custom basis set.
cc12	Single point energies of multiple excited states with EOM-CCSD
nbody-multi-level-2	many-body different levels of theory on each body of helium tetramer
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
cbs-delta-energy	Extrapolated energies with delta correction
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
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.
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.
cc16	ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
fnocc6	Test method/basis with disk_df
cc13	UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
cc25	Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
sapt-compare	SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
dfrasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
ddd-deriv	Sample HF/cc-pVDZ H2O computation all derivatives
mp2p5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
fnocc3	Test FNO-QCISD(T) computation
psimrcc-pt2	Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
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.
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
scf-guess	Test initial SCF guesses on FH and FH+ in cc-pVTZ basis
scf-uhf-grad-nobeta	UHF gradient for a one-electron system (no beta electrons).
olccd3	OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical
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.
mbis-6	MBIS calculation on H2O
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
dft-grad-meta	meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii
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
mints10	H2 with tiny basis set, to test basis set parser’s handling of integers
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.
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.
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
scf-hess2	UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly
mcscf1	ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.
cubeprop-esp	RHF orbitals and density for water.
olccd-grad1	OLCCD cc-pVDZ gradient for the H2O molecule.
scf-level-shift-uhf	SCF level shift on a UHF computation
scf-level-shift-rks	SCF level shift on an RKS computation
omp2p5-2	OMP2.5 cc-pVDZ energy for the H2O molecule.
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.
zora	Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible.
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)
dfep2-1	Compute three IP and 2 EA’s for the PH3 molecule
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
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.
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
scf-level-shift-rohf	SCF level shift on an ROHF computation
dfomp2p5-grad2	DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
cc56	EOM-CCSD/6-31g excited state transition data for water cation
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
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.
fsapt-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
fnocc2	Test G2 method for H2O
dfmp2-grad1	DF-MP2 cc-pVDZ gradients for the H2O molecule.
cdoremp-energy2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
aediis-2	EDIIS test case from 10.1063/1.1470195
scf-response3	UHF Dipole Polarizability Test
dct7	DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
stability2	ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
cbs-xtpl-energy	Extrapolated water energies - density-fitted version
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.
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
x2c1	Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
pywrap-bfs	apply linear fragmentation algorithm to a water cluster
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.
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
dfccsd-grad2	DF-CCSD cc-pVDZ gradient for the NH molecule.
dfccsd-t-grad2	DF-CCSD(T) cc-pVDZ gradient for the NH molecule.
cbs-parser	mtd/basis syntax examples
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
oremp-grad1	integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
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.
dft-grad-disk	A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory
extern6	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 using a pre-computed one-electron potential matrix through the external_potentials keyword.
cc13d	Tests analytic CC2 gradients
dft1	DFT Functional Test all values update for new BraggSlater radii
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
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.
fsapt-d4	Tests SAPT0-D corrections, with a variety of damping functions/parameters
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.
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
scf-level-shift-cuhf	SCF level shift on a CUHF computation
mp2p5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
opt13	B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii
sapt-dft2	SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
dct6	DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.
cc33	CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
scf-hess5	DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb
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.
scf-auto-cholesky	Cholesky filter a complete basis
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
fd-gradient	SCF STO-3G finite-difference tests
mints15	check SP basis Fortran exponent parsing
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))
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.
dft-b3lyp	Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
omp2p5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
dft-grad-lr2	Tests CAM gradients with and without XC pieces to narrow grid error
sad-scf-type	Test SAD SCF guesses on noble gas atom
cc51	EOM-CC3/cc-pVTZ on H2O
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.
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.
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
omp3-3	OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical
dfccsdt1	DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
psimrcc-ccsd_t-3	Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
scf-ecp2	Water-Argon complex with ECP present; check of RHF Hessian
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
frac-traverse	Scan fractional occupation of electrons updated values due to new BraggSlater radii
dft-grad-lr3	wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii
cc14	ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
nbody-convergence	Convergence of many-body gradients of different BSSE schemes
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
dft-custom	DFT custom functional test
dft-grad-lr1	wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii
isapt2	This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
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.
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
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.
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)
mints12	test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule
mp2-h	check that methods can act on single atom
nbo	Generation of NBO file
dft-grac	Gradient regularized asymptotic correction (GRAC) test.
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.
scf-guess-read3	Test if the the guess read in the same basis converges.
fsapt-ext-abc2	FSAPT with external charge on dimer
dlpnomp2-1	comparison of DF-MP2 and DLPNO-MP2
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
fci-h2o-2	6-31G H2O Test FCI Energy Point
nbody-freq	Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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!
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
psimrcc-sp1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
scf-hess4	DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)
fci-dipole	6-31G H2O Test FCI Energy Point
freq-isotope1	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
cisd-sp-2	6-31G** H2O Test CISD Energy Point
cc52	CCSD Response for H2O2
extern3	External potential calculation with one Ghost atom and one point charge at the same position.
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
mints9	A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
opt8	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
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)
dfremp-2	density fitted REMP/cc-pVDZ energies for the CH3 radical
psimrcc-fd-freq1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
cdoremp-energy1	Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.
numint1	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.
casscf-sp	CASSCF/6-31G** energy point
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.
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
cc13b	Tests RHF CCSD(T)gradients
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
scf-ecp3	Water-Argon complex with ECP present; check of UHF Hessian
ddd-function-kwargs	check distributed driver is correctly passing function kwargs
dfomp3-grad1	DF-OMP3 cc-pVDZ gradients for the H2O molecule.
fd-freq-gradient-large	SCF DZ finite difference frequencies by gradients for C4NH4
cdremp-1	Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
dfomp3-2	DF-OMP3 cc-pVDZ energy for the H2O+ cation
soscf-dft	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
scf-cholesky-basis	incremental Cholesky filtered SCF
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
dft-reference	MP2 with a PBE0 reference computation
sapt-dft-api	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
mbis-4	MBIS calculation on NaCl
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies for H2O
dfomp3-grad2	DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
nbody-hessian	Computation of VMFC-corrected HF dimer Hessian
tdscf-2	td-uhf test on triplet states of methylene (tda), wfn passing
tu5-sapt	Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
dfmp2-ecp	Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
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.
olccd-freq1	OLCCD cc-pVDZ freqs for C2H2
mints-benchmark	run some BLAS benchmarks
sapt-exch-ind-inf	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
fsapt-ext-abc	FSAPT with external charge on trimer
dft-freq-analytic1	Analytic SVWN frequencies, compared to finite difference values
scf-property	UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
dfccsdat1	DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
opt-irc-1	Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
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.