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Input File | Description
--- | ---
pywrap-db3 | Test that Python Molecule class processes geometry like psi4 Molecule class.
fnocc4 | Test FNO-DF-CCSD(T) energy
mcscf1 | ROHF 6-31G** energy of the state of CH2, with Z-matrix input. The occupations are specified explicitly.
cc47 | EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
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.
cisd-sp-2 | 6-31G** H2O Test CISD Energy Point
fci-tdm-2 | BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
fnocc3 | Test FNO-QCISD(T) computation
psimrcc-ccsd_t-4 | Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
cc14 | ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients
zaptn-nh2 | ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

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.

pubchem1 | Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, at the UHF an ROHF levels of theory.
fd-gradient | SCF STO-3G finite-difference tests
omp3-grad2 | OMP3 cc-pVDZ gradient for the NO radical
ocepa3 | OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
cc17 | Single point energies of multiple excited states with EOM-CCSD
fd-freq-gradient | STO-3G frequencies for H2O by finite-differences of gradients
ocepa2 | OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
omp3-grad1 | OMP3 cc-pVDZ gradient for the H2O molecule.
opt1 | SCF STO-3G geometry optimzation, with Z-matrix input
cc9a | ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input.
cepa0-grad1 | CEPA0 cc-pVDZ gradient 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.
cc52 | CCSD Response for H2O2
cepa3 | cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
omp2-2 | OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
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)
props3 | DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
cc4a | RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
mints6 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc48 | reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc26 | Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
pywrap-freq-e-sowreap | Finite difference of energies frequency, run in sow/reap mode.
cc33 | CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
props1 | RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
cisd-sp | 6-31G** H2O Test CISD Energy Point
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.
omp2-1 | OMP2 cc-pVDZ energy for the H2O molecule.
cc24 | Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
dft2 | DFT Functional Test
cc50 | EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
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.
dcft5 | 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.
cc25 | Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
psimrcc-ccsd_t-1 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
adc1 | ADC/6-31G** on H2O
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.
sapt5 | SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
mints2 | A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.
opt2 | SCF DZ allene geometry optimzation, with Cartesian input
dcft3 | 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.
cc42 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
opt3 | SCF cc-pVDZ geometry optimzation, with Z-matrix input
omp2-grad1 | OMP2 cc-pVDZ gradient for the H2O molecule.

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.

cc16 | UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis )
opt1-fd | SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
cc5a | RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
tu6-cp-ne2 | Example potential energy surface scan and CP-correction for Ne2
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.
pywrap-cbs1 | Various basis set extrapolation tests
mp2-grad2 | MP2 cc-pVDZ gradient for the NO radical
mp3-grad2 | MP3 cc-pVDZ gradient for the NO radical
scf-guess-read | Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
omp2-4 | SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc13 | UHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients
fd-freq-energy | SCF STO-3G finite-difference frequencies from energies
mints5 | Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
pywrap-checkrun-rhf | This checks that all energy methods can run with a minimal input and set symmetry.
tu1-h2o-energy | Sample HF/cc-pVDZ H2O computation
mp2_5-grad2 | MP2.5 cc-pVDZ gradient for the NO radical
cc43 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
dft1-alt | DFT Functional Test
tu2-ch2-energy | Sample UHF/6-31G** CH2 computation
mp2-1 | All-electron MP2 6-31G** geometry optimization of water
omp3-2 | OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
tu3-h2o-opt | Optimize H2O HF/cc-pVDZ
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.
scf-bz2 | Benzene Dimer Out-of-Core HF/cc-pVDZ
cc11 | Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
omp2_5-1 | OMP2 cc-pVDZ energy for the H2O molecule.
opt5 | 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
cc2 | 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
matrix1 | An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.
adc2 | ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
cc38 | RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
pywrap-db2 | Database calculation, run in sow/reap mode.
scf1 | RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
scf3 | are specified explicitly.
cc22 | ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2.
cc19 | CCSD/cc-pVDZ dipole polarizability at two frequencies
cc46 | EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
cisd-h2o+-0 | 6-31G** H2O+ Test CISD Energy Point
cepa0-grad2 | CEPA cc-pVDZ gradient for the NO radical
dft-b2plyp | Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.
pywrap-basis | SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.
mp2-grad1 | MP2 cc-pVDZ gradient for the H2O molecule.
sapt3 | SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
frac | Carbon/UHF Fractionally-Occupied SCF Test Case
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 apecified 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.
cisd-h2o+-2 | 6-31G** H2O+ Test CISD Energy Point
castup1 | Test of SAD/Cast-up (mainly not dying due to file weirdness)
ocepa-grad1 | OCEPA cc-pVDZ gradient for the H2O molecule.
omp2_5-grad2 | OMP2.5 cc-pVDZ gradient for the NO radical
cc51 | EOM-CC3/cc-pVTZ on H2O
psimrcc-fd-freq1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
cc9 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input.

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.

cc13a | UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients
mrcc2 | CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).
cc21 | ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation)
cc15 | RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis )
ocepa-grad2 | OCEPA cc-pVDZ gradient for the NO radical
cc37 | CC2(UHF)/cc-pVDZ energy of H2O+.
dfmp2-4 | conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
cc8a | ROHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.
psimrcc-ccsd_t-3 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
min_input | This checks that all energy methods can run with a minimal input and set symmetry.
fci-h2o-2 | 6-31G H2O Test FCI Energy Point
cc10 | ROHF-CCSD cc-pVDZ energy for the state of the CN radical
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.
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.
ocepa-freq1 | OCEPA cc-pVDZ freqs for C2H2
omp3-3 | OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
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.
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.
omp3-1 | OMP3 cc-pVDZ energy for the H2O molecule
tu5-sapt | Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
mints3 | Test individual integral objects for correctness.
cc53 | Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
psimrcc-pt2 | Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
psithon1 | Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
opt2-fd | SCF DZ allene geometry optimzation, with Cartesian input
cc41 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
pywrap-alias | Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
cc29 | CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
omp2-grad2 | OMP2 cc-pVDZ gradient for the NO radical
cc35 | CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
dfmp2-3 | DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
pywrap-checkrun-rohf | This checks that all energy methods can run with a minimal input and set symmetry.
opt7 | Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the “frozen” bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values. For “fixed” bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user.
dcft2 | 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.
mrcc4 | CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
dft-psivar | HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly.
dft-freq | Frequencies for H2O B3LYP/6-31G* at optimized geometry
fci-h2o | 6-31G H2O Test FCI Energy Point
opt4 | SCF cc-pVTZ geometry optimzation, with Z-matrix input
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.
cc5 | RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
psimrcc-sp1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
fd-freq-gradient-large | SCF DZ finite difference frequencies by energies for C4NH4
cc27 | Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cisd-h2o+-1 | 6-31G** H2O+ Test CISD Energy Point
cc45 | RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
pywrap-checkrun-uhf | This checks that all energy methods can run with a minimal input and set symmetry.
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.
mcscf3 | RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
dftd3-grad | DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients
mp2_5-grad1 | MP2.5 cc-pVDZ gradient for the H2O molecule.
omp2-5 | SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dft1 | DFT Functional Test
cc36 | CC2(RHF)/cc-pVDZ energy of H2O.
omp3-5 | SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
dft-pbe0-2 | Internal match to psi4, test to match to literature values in litref.in/litref.out
cc40 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cc8 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input.
cc31 | CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
dcft1 | 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 MO Basis.
mints8 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc34 | RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
omp2_5-2 | OMP2 cc-pVDZ energy for the H2O molecule.
dfscf-bz2 | Benzene Dimer DF-HF/cc-pVDZ
mrcc1 | CCSDT cc-pVDZ energy for the H2O molecule using MRCC
scf11-freq-from-energies | Test frequencies by finite differences of energies for planar C4NH4 TS
fci-dipole | 6-31G H2O Test FCI Energy Point
gibbs | Test Gibbs free energies at 298 K of N2, H2O, and CH4.
cc3 | cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
rasci-h2o | RASCI/6-31G** H2O Energy Point
cepa1 | cc-pvdz H2O Test CEPA(1) Energy
psimrcc-ccsd_t-2 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc54 | CCSD dipole with user-specified basis set
tu4-h2o-freq | Frequencies for H2O HF/cc-pVDZ at optimized geometry
fci-h2o-fzcv | 6-31G H2O Test FCI Energy Point
mp3-grad1 | MP3 cc-pVDZ gradient for the H2O molecule.
cc49 | EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
cisd-h2o-clpse | 6-31G** H2O Test CISD Energy Point with subspace collapse
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
cc6 | Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
mrcc3 | CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
cc8b | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.
opt6 | Various constrained energy minimizations of HOOH with cc-pvdz RHF
ci-multi | BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
fd-freq-energy-large | SCF DZ finite difference frequencies by energies for C4NH4
cc8c | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.

dcft4

DCFT 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.

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.
omp2_5-grad1 | OMP2.5 cc-pVDZ gradient for the H2O molecule.
cc18 | RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
omp2-3 | OMP2 cc-pVDZ energy for the NO radical
scf6 | Tests RHF/ROHF/UHF SCF gradients
cc30 | CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dft-grad | DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
cc28 | CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
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.
cc32 | CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
ocepa1 | OCEPA cc-pVDZ energy for the H2O molecule.
dcft6 | DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
cisd-opt-fd | H2O CISD/6-31G** Optimize Geometry by Energies
scf2 | RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
cc12 | Single point energies of multiple excited states with EOM-CCSD
dft-dldf | 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)
psimrcc-fd-freq2 | Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
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.
fci-tdm | He2+ FCI/cc-pVDZ Transition Dipole Moment
cepa2 | cc-pvdz H2O Test ACPF Energy/Properties
scf5 | Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
fnocc1 | Test QCISD(T) for H2O/cc-pvdz Energy
omp3-4 | SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc23 | ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation)
dftd3-energy | Exercises the various DFT-D corrections, both through python directly and through c++
fnocc2 | Test G2 method for H2O
mcscf2 | TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
cc1 | RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
mom | Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
pywrap-opt-sowreap | Finite difference optimization, run in sow/reap mode.
cc39 | RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

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