Input File	Description
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
dfcasscf-fzc-sp	CASSCF/6-31G** energy point
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
scf-response2	Compute the dipole polarizability for water with custom basis set.
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
opt11	Transition-state optimizations of HOOH to both torsional transition states.
cdremp-1	Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
rasci-h2o	RASCI/6-31G** H2O Energy Point
dfremp-2	density fitted REMP/cc-pVDZ energies for the CH3 radical
dct10	The multiple guesses for DCT amplitudes for ODC-12.
ao-casscf-sp	CASSCF/6-31G** energy point
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
mints-benchmark	run some BLAS benchmarks
extern7	External potential calculation involving a Hydrogen atom and diffuse charges. Energies and gradients calculated analytically are compared against those evaluated with diffuse charges supplied to the external_potentials keyword. A minimal basis is used because this allows a direct comparison with results derived for point charge- Gaussian charge and Gaussian charge-Gaussian charge interaction energies. The point charge-Gaussian charge interaction energy is generally given by E = Q*q*erf(sqrt(z)*r), where Q is the total charge of the Gaussian charge, q is the point charge, z is the width of the Gaussian charge (au^-2), and r (au) is the distance between the point charge and the center of the Gaussian charge. A similar formula exists for the interaction energy between two Gaussian charges, but where q is the total charge of the second Gaussian charge, z is the reduced width of both Gaussian charges ((z0*z1)/(z0+z1)), and r is the distance between the centers of the Gaussian charges. Gradients can be further derived from these expressions.
cdremp-2	Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical
opt12	SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
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.
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
scf-response3	UHF Dipole Polarizability Test
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.
nbody-he-4b	MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas
dft-omega	Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii
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.
dft-custom	DFT custom functional test
cc13a	UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
tu5-sapt	Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
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.
dfmp2-grad5	Tests DF-MP2 gradient in the presence of a dipole field
tdscf-10	td-rhf (rpa) test on singlet water, covering edge case of tighter convergence than hamiltonian eigensolver affords
mcscf1	ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
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.
mbis-7	MBIS regression test on CH3I with iodine
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.
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
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)
omp3-3	OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical
mints9	A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.
oremp-grad1	integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
pywrap-cbs1	Various basis set extrapolation tests
dct-grad1	Various DCT analytic gradients for the O2 molecule with 6-31G basis set
cbs-xtpl-opt	Various extrapolated optimization methods for the H2 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.
linK-1	RHF Linear Exchange Algorithm test for water
dforemp-grad2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
explicit-am-basis	Check that basis sets can be input with explicit angular momentum format
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.
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
cc-module	check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
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.
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.
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.
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.
cc3	cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
mp2-grad3	DF-MP2 gradient for zinc hydroxide cation Regression test for Tensor2d::back_transform dimension mismatch fix Structure: [Zn(OH)]+ cation with linear dependence elimination Uses def2-qzvppd basis with s_tolerance=1e-4 to trigger nso > nmo
fsapt-ext	Quick test of external potential in F-SAPT (see fsapt1 for a real example)
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
dfomp2p5-grad1	DF-OMP2.5 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.
psimrcc-fd-freq1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
casscf-sp	CASSCF/6-31G** energy point
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.
sapt-ecp	sapt0 of charged system in ECP basis set
mp2-h	check that methods can act on single atom
opt-freeze-coords	SCF/cc-pVDZ optimization example with frozen cartesian
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.
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
scf-ecp	Water-Argon complex with ECP present; check of energies and forces.
sad-scf-type	Test SAD SCF guesses on noble gas atom
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.
ao-dfcasscf-sp	CASSCF/6-31G** energy point
scf-occ	force occupations in scf
dlpnomp2-1	comparison of DF-MP2 and DLPNO-MP2
sapt-dft-api	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
aediis-2	EDIIS test case from 10.1063/1.1470195
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
psimrcc-fd-freq2	Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
tdscf-7	TD-HF test variable access
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
dft-freq-analytic1	Analytic SVWN frequencies, compared to finite difference values
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
soscf-large	Second-order SCF convergnece: Benzene
mp2p5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
sapt0-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
cbs-xtpl-energy-conv	Extrapolated water energies - conventional integrals version
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc32	CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
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.
dft2	DFT Functional Test
dft-grad1	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii
nbody-multi-level-2	many-body different levels of theory on each body of helium tetramer
cbs-parser	mtd/basis syntax examples
fnocc2	Test G2 method for H2O
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.
dfomp2-grad3	Tests OMP2 gradient in the presence of a dipole field
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
soscf-ref	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
cepa1	cc-pvdz H2O Test CEPA(1) Energy
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
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-intermediates	HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here
stability3	Test LDA stability analysis against QChem.
psimrcc-sp1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
frac-ip-fitting	Omega optimization for LRC functional wB97 on water
dlpnomp2-3	comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set
fsapt-ext-abc2	FSAPT with external charge on dimer
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cc33	CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
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.
cubeprop-frontier	ROHF frontier orbitals of CH2(s) and CH2(t).
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
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
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
scf-cholesky-basis	incremental Cholesky filtered SCF
basis-ecp	check mixing ECP and non-ECP orbital/fitting basis sets in a session
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
sapt-dft2	SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
scf-guess-read3	Test if the the guess read in the same basis converges.
ddd-deriv	Sample HF/cc-pVDZ H2O computation all derivatives
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cubeprop	RHF orbitals and density for water.
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.
dft-jk	DFT JK on-disk test
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.
scf-hess5	DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb
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-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.
dfep2-1	Compute three IP and 2 EA’s for the PH3 molecule
cc13b	Tests RHF CCSD(T)gradients
cc17	Single point energies of multiple excited states with EOM-CCSD
fnocc3	Test FNO-QCISD(T) computation
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)
cc4a	RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
dfremp-1	density fitted REMP/cc-pVDZ energies for the CO2 molecule.
fci-h2o	6-31G H2O Test FCI Energy Point
dft-grac	Gradient regularized asymptotic correction (GRAC) test.
dft-grad-disk	A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
fnocc6	Test method/basis with disk_df
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
scf-level-shift-uhf	SCF level shift on a UHF computation
mom-h2o-3	MOM excitation from LUMO HOMO+3
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
dfccsd-t-grad1	DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.
isapt2	This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)
fsapt-ext-abc-au	analog of fsapt-ext-abc with molecule and external potentials in Bohr
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
decontract	RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
cc54	CCSD dipole with user-specified basis set
scf-ecp3	Water-Argon complex with ECP present; check of UHF Hessian
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.
dfomp3-1	DF-OMP3 cc-pVDZ energy for the H2O molecule.
tdscf-9	td-rhf (tda) test on singlet water, covering edge case of tighter convergence than a hermitian eigenproblem affords
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
sapt10	usapt example with empty beta due to frozen core
mbis-1	MBIS calculation on H2O
sapt9	usapt example with empty beta
dfccsdt1	DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
mbis-ecp	MBIS regression test catching ECPs
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
dfep2-2	Compute three IP and 2 EA’s for the PH3 molecule
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
x2c1	Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
mom-h2o-4	MOM excitation from LUMO HOMO+4
olccd-grad1	OLCCD cc-pVDZ gradient for the H2O molecule.
dfccsd-grad2	DF-CCSD cc-pVDZ gradient for the NH molecule.
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)
extern1	External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
dforemp-grad1	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.
nbody-he-cluster	MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
dft-ghost	DFT Functional Test for Range-Seperated Hybrids and Ghost atoms
tdscf-4	td-wb97x singlet excitation energies of methylene (tda)
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
cdoremp-energy1	Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.
fsapt-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
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.
scf-uhf-grad-nobeta	UHF gradient for a one-electron system (no beta electrons).
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
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.
lccd-grad2	LCCD cc-pVDZ gradient for the NO radical
nbody-vmfc-hessian	Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
zora	Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible.
dft1-alt	DFT Functional Test
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
cc7	Tests CCENERGY’s CCSD gradient in the presence of a dipole field
dct11	Restricted DF-DCT ODC-12 energies with linearly dependent basis functions
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
fsapt-d4	Tests SAPT0-D corrections, with a variety of damping functions/parameters
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
opt9	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
fsapt-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
fci-dipole	6-31G H2O Test FCI Energy Point
dfmp2-ecp	Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
fd-freq-gradient-large	SCF DZ finite difference frequencies by gradients for C4NH4
opt-irc-2	Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
sapt-sf1	Tests the Psi4 SF-SAPT code
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
sapt-exch-ind-inf	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
fsapt2	A very quick correctness test of F-SAPT (see fsapt1 for a real example)
scf-guess-read2	Test if the the guess read in the same basis converges.
casscf-fzc-sp	CASSCF/6-31G** energy point
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.
omp2p5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
freq-isotope1	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
soscf-dft	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
x2c3	Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
scf-guess	Test initial SCF guesses on FH and FH+ in cc-pVTZ basis
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.
mbis-2	MBIS calculation on OH- (Expanded Arrays)
mbis-6	MBIS calculation on H2O
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
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
dfmp2-freq1	DF-MP2 frequency by difference of energies for H2O
dfcasscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule
opt13	B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii
dfomp2p5-2	DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))
dfmp2-fc	Kr–Kr nocp energies with all-electron basis set to check frozen core
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.
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.
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.
olccd3	OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
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.
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.
omp2-3	OMP2 cc-pVDZ energy for the NO radical
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
dfomp3-grad1	DF-OMP3 cc-pVDZ gradients for the H2O molecule.
scf-coverage	Lithium test for coverage
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!
cc13d	Tests analytic CC2 gradients
cc56	EOM-CCSD/6-31g excited state transition data for water cation
fcidump	test FCIDUMP functionality for rhf/uhf
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
nbo	Generation of NBO file
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
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.
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)
fsaptd-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
dfcasscf-sp	CASSCF/6-31G** energy point
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
scf-ecp2	Water-Argon complex with ECP present; check of RHF Hessian
olccd-freq1	OLCCD cc-pVDZ freqs for C2H2
opt8	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
extern3	External potential calculation with one Ghost atom and one point charge at the same position.
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
cc16	ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )
embpot1-puream	External potential calculation involving a TIP3P water and a QM water. Pure-am sentinel variant (cc-pVDZ that includes d-functions) of embpot1.
fci-h2o-2	6-31G H2O Test FCI Energy Point
dft-b3lyp	Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
dct12	Spin-restricted DC-06 counterpart of dct1.
dft-reference	MP2 with a PBE0 reference computation
scf-auto-cholesky	Cholesky filter a complete basis
dlpnocc-4	Decane chain at different pno convergences (databases/bench12.py)
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.
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
dct-grad3	Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
olccd2	OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical
omp3-2	OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical
aediis-1	ADIIS test case, from 10.1063/1.3304922
opt-irc-1	Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
x2c-perturb-h	Test SFX2C-1e with a static electric field on He aug-cc-pVTZ
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.
dlpnomp2-2	comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation
cc5	RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion
pywrap-align	apply linear fragmentation algorithm to a water cluster
cepa-module	routing check on lccd, lccsd, cepa(0).
fd-gradient	SCF STO-3G finite-difference tests
cbs-xtpl-dict	Extrapolated water energies
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
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.
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
linK-3	UHF and ROHF Linear Exchange Algorithm test for benzyl cation
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.
dfrasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
cc51	EOM-CC3/cc-pVTZ on H2O
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.
sapt11	sapt example with orbital freezing with alkali metal and dMP2
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
dft-smoke	DFT Functional Smoke Test
dfmp2-grad3	DF-MP2 cc-pVDZ gradients for the H2O molecule.
dft-grad-meta	meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii
cc14	ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
dft-pruning	Tests all grid pruning options available and screening of small weights. Check against grid size.
olccd-grad2	OLCCD cc-pVDZ gradient for the NO radical
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
dct-grad4	Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
cc52	CCSD Response for H2O2
scf-upcast-custom-basis	test scf castup with custom basis sets
density-screen-2	RKS Density Matrix based-Integral Screening Test for benzene
cubeprop-esp	RHF orbitals and density for water.
mbis-3	MBIS calculation on OH radical
cc13c	Tests RHF CCSD(T)gradients
sapt-exch-disp-inf	SAPT0 with S^inf exch-disp20
nbody-cp-gradient	Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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.
dfomp2p5-1	DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
psimrcc-pt2	Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
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)
mp2p5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
remp-energy2	integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation
freq-isotope2	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
scf-hess1	RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
omp2p5-2	OMP2.5 cc-pVDZ energy for the H2O molecule.
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
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.
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
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
dfomp3-grad2	DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
tdscf-2	td-uhf test on triplet states of methylene (tda), wfn passing
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
scf7	Tests SCF gradient in the presence of a dipole field
frac-traverse	Scan fractional occupation of electrons updated values due to new BraggSlater radii
cc25	Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
fnocc4	Test FNO-DF-CCSD(T) energy
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
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.
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
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.
scf6	Tests RHF/ROHF/UHF SCF gradients
mbis-5	MBIS calculation on ZnO
cdoremp-energy2	density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.
density-screen-1	RHF Density Matrix based-Integral Screening Test for water
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
cbs-xtpl-gradient	Various gradients for a strained helium dimer and water molecule
dft-psivar	HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii
cbs-xtpl-func	optimization with method defined via cbs
pubchem2	Superficial test of PubChem interface
mints3	Test individual integral objects for correctness.
cisd-sp	6-31G** H2O Test CISD Energy Point
dct6	DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.
mints12	test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule
cbs-xtpl-nbody	RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
remp-energy1	integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
scf-hess4	DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb
cc8	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
cbs-xtpl-energy	Extrapolated water energies - density-fitted version
scf-freq1	Analytic vs. finite difference DF-SCF frequency test for water.
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
cc10	ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical
cbs-xtpl-alpha	Extrapolated water energies
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
mp2-1	All-electron MP2 6-31G** geometry optimization of water
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
scf-hess3	CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb
fd-freq-gradient	SCF STO-3G finite-differences frequencies from gradients for H2O
scf-dipder	Test SCF dipole derivatives against old Psi3 reference values
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.
tdscf-5	td-camb3lyp with DiskDF and method/basis specification
frac-sym	Fractional occupation with symmetry
sapt-dft-lrc	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
mints15	check SP basis Fortran exponent parsing
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
cbs-delta-energy	Extrapolated energies with delta correction
matrix2	An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating
props4	Electrostatic potential and electric field evaluated on a grid around water.
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.
linK-2	RKS Linear Exchange Algorithm test for benzene
cbs-xtpl-freq	Various gradients for a strained helium dimer and water molecule
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
nbody-freq	Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
nbody-hessian	Computation of VMFC-corrected HF dimer Hessian
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
dct7	DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
tdscf-6	td-camb3lyp with DiskDF and method/basis specification
dfccsdat2	DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.
nbody-convergence	Convergence of many-body gradients of different BSSE schemes
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
cisd-sp-2	6-31G** H2O Test CISD Energy Point
dft-custom-gga	DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
stability2	ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
lccd-grad1	LCCD cc-pVDZ gradient for the H2O molecule.
scf-level-shift-rks	SCF level shift on an RKS computation
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
options1	check all variety of options parsing
dft-custom-hybrid	DFT (hybrids) test of implementations in: hybrid_superfuncs.py
fci-coverage	6-31G H2O Test for coverage
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
omp2p5-1	OMP2.5 cc-pVDZ energy for the H2O molecule.
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
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
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
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
dft-grad2	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii
mp2-property	MP2 cc-pvDZ properties for Nitrogen oxide
fnocc5	Test FNO-DF-CCSD(T) energy
nbody-vmfc-gradient	Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
dfmp2-grad1	DF-MP2 cc-pVDZ gradients for the H2O molecule.
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
fnocc7	Test fnocc with linear dependencies
pywrap-bfs	apply linear fragmentation algorithm to a water cluster
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.
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies for H2O
tdscf-8	td-rhf (tda) test on singlet water, covering edge case of no SOs connect to an occupied space for a given transition symmetry
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.
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.
dfccsd-t-grad2	DF-CCSD(T) cc-pVDZ gradient for the NH molecule.
mints2-bse	Similar to mints2, but using the BSE to specify the basis sets
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
fsapt-ext-abc	FSAPT with external charge on trimer
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.
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cc12	Single point energies of multiple excited states with EOM-CCSD
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
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
cc35	CC3(ROHF)/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
olccd1	OLCCD cc-pVDZ energy for the H2O molecule.
phi-ao	Test computing values of basis functions (puream and non-puream) at points
scf-level-shift-rohf	SCF level shift on an ROHF computation
ci-property	CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
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
mints-helper	A general test of the MintsHelper function
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
freq-masses	check nonphysical masses possible
dfomp3-2	DF-OMP3 cc-pVDZ energy for the H2O+ cation
isapt1	This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)
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.
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.
mints10	H2 with tiny basis set, to test basis set parser’s handling of integers
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
cc13	UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
dfccsdt2	DF-CCSD(T) cc-pVDZ energy for the NH molecule.
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
casscf-semi	CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
nbody-multi-level	Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
opt-full-hess-every	SCF/sto-3g optimization with a hessian every step
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.
dft1	DFT Functional Test all values update for new BraggSlater radii
scf-level-shift-cuhf	SCF level shift on a CUHF computation
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.
nbody-nocp-gradient	Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
scf3	File retention, docc, socc, and bond distances specified explicitly.
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
scf-response1	Compute the dipole, quadrupole, and traceless quadrupoles for water.
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
scf-property	UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
ddd-function-kwargs	check distributed driver is correctly passing function kwargs
dft-grad-lr2	Tests CAM gradients with and without XC pieces to narrow grid error
dft-custom-dhdf	DSD-PBEP86 S22 Ammonia test
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.
dft-freq-analytic2	Analytic UKS SVWN frequencies, compared to finite difference values
scf-hess2	UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly
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)
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.
omp2p5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
dft-grad-lr3	wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii
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.
mbis-4	MBIS calculation on NaCl
dfomp2p5-grad2	DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
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.
tdscf-1	td-uhf test on triplet states of methylene (rpa)
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.
numpy-array-interface	Numpy interface testing
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
sapt2	SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.