# Test Suite and Sample InputsΒΆ

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 on the
Wiki. Sample input files
can be found in the the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.

Sample inputs accessible through interfaced executables are bulleted below.

Sample inputs for Psi4 as distributed are below.

Input File | Description |
---|---|

cc24 | Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |

cc53 | Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |

soscf2 | Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |

cbs-xtpl-gradient | Various gradients for a strained helium dimer and water molecule |

mints5 | Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |

dcft-grad1 | DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |

pubchem2 | Superficial test of PubChem interface |

cepa-module | routing check on lccd, lccsd, cepa(0). |

cc4a | RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |

decontract | RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |

dfomp2-grad2 | OMP2 cc-pVDZ energy for the NO molecule. |

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. |

omp3-4 | SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |

adc2 | ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |

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. |

opt8 | Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |

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. |

dcft8 | DCFT 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. |

fci-h2o | 6-31G H2O Test FCI Energy Point |

opt2-fd | SCF DZ allene geometry optimzation, with Cartesian input |

scf5 | Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |

fnocc4 | Test FNO-DF-CCSD(T) energy |

cc40 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |

dfccsdat1 | DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |

opt10 | 6-31G MP2 transition-state optimization with initial, computed Hessian. |

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. |

stability2 | ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |

cc42 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |

scf2 | RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |

cbs-xtpl-opt | Various extrapolated optimization methods for the H2 molecule |

dfmp2-2 | Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |

cbs-xtpl-wrapper | RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |

cc5 | RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |

opt-freeze-coords | SCF/cc-pVDZ optimization example with frozen cartesian |

psimrcc-ccsd_t-4 | Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |

dfmp2-grad2 | DF-MP2 cc-pVDZ gradient for the NO molecule. |

fnocc3 | Test FNO-QCISD(T) computation |

omp2-5 | SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |

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) |

cc23 | ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation) |

cc41 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |

dfccsd1 | DF-CCSD cc-pVDZ energy for the H2O molecule. |

cc52 | CCSD Response for H2O2 |

zaptn-nh2 | ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |

pywrap-checkrun-rhf | This checks that all energy methods can run with a minimal input and set symmetry. |

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. |

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. |

cc30 | CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |

cisd-h2o+-2 | 6-31G** H2O+ Test CISD Energy Point |

mp3-grad2 | MP3 cc-pVDZ gradient for the NO radical |

dcft6 | DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |

cc3 | cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |

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. |

castup1 | Test of SAD/Cast-up (mainly not dying due to file weirdness) |

cc51 | EOM-CC3/cc-pVTZ on H2O |

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. |

psimrcc-fd-freq1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |

opt7 | Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |

fci-tdm-2 | BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |

dft-pbe0-2 | Internal match to psi4, test to match to literature values in litref.in/litref.out |

opt3 | SCF cc-pVDZ geometry optimzation, with Z-matrix input |

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. |

cc13a | UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients |

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. |

dfccsdl1 | DF-CCSDL cc-pVDZ energy for the H2O molecule. |

dfmp2-4 | conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |

tu2-ch2-energy | Sample UHF/6-31G** CH2 computation |

mcscf2 | TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |

mints6 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |

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. |

cc16 | ROHF and UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis ) |

dcft-grad4 | Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |

mints8 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |

ocepa-grad1 | OCEPA cc-pVDZ gradient for the H2O molecule. |

fd-gradient | SCF STO-3G finite-difference tests |

psimrcc-sp1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |

pywrap-db3 | Test that Python Molecule class processes geometry like psi4 Molecule class. |

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. |

fnocc2 | Test G2 method for H2O |

opt9 | Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |

omp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |

cdomp2-2 | OMP2 cc-pVDZ energy for the NO molecule. |

dft-b3lyp | Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |

dfccdl1 | DF-CCDL cc-pVDZ energy for the H2O molecule. |

cc12 | Single point energies of multiple excited states with EOM-CCSD |

cc43 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |

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. |

dfccsdt1 | DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |

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 |

ci-multi | BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |

mpn-bh | MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |

omp3-1 | OMP3 cc-pVDZ energy for the H2O molecule |

omp2-grad1 | OMP2 cc-pVDZ gradient for the H2O molecule. |

ocepa-grad2 | OCEPA cc-pVDZ gradient for the NO radical |

cepa2 | cc-pvdz H2O Test ACPF Energy/Properties |

mp2-grad2 | MP2 cc-pVDZ gradient for the NO radical |

cc18 | RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |

dfomp2-3 | OMP2 cc-pVDZ energy for the H2O molecule. |

fd-freq-gradient-large | SCF DZ finite difference frequencies by energies for C4NH4 |

pywrap-alias | Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |

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. |

dfrasscf-sp | 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |

opt6 | Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |

cdomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |

freq-isotope | Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |

cc36 | CC2(RHF)/cc-pVDZ energy of H2O. |

cbs-delta-energy | Extrapolated energies with delta correction |

dfccd1 | DF-CCD cc-pVDZ energy for the H2O molecule. |

psimrcc-ccsd_t-1 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |

omp3-2 | OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical |

dfomp3-2 | DF-OMP3 cc-pVDZ energy for the H2O+ cation |

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. |

cc26 | Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |

cbs-xtpl-freq | Various gradients for a strained helium dimer and water molecule |

dft1-alt | DFT Functional Test |

cc14 | ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |

tu6-cp-ne2 | Example potential energy surface scan and CP-correction for Ne2 |

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. |

scf1 | RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |

dfomp2-grad1 | DF-OMP2 cc-pVDZ gradients for the H2O molecule. |

omp3-5 | SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |

cc9a | ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input. |

nbody-he-cluster | MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |

dfomp2p5-grad2 | DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |

fci-h2o-fzcv | 6-31G H2O Test FCI Energy Point |

scf6 | Tests RHF/ROHF/UHF SCF gradients |

numpy-array-interface | Numpy interface testing |

gibbs | Test Gibbs free energies at 298 K of N2, H2O, and CH4. |

mp2-property | MP2 cc-pvDZ properties for Nitrogen oxide |

cc19 | CCSD/cc-pVDZ dipole polarizability at two frequencies |

casscf-fzc-sp | CASSCF/6-31G** energy point |

omp2p5-grad2 | OMP2.5 cc-pVDZ gradient for the NO radical |

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 |

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. |

omp3-grad2 | OMP3 cc-pVDZ gradient for the NO radical |

cc31 | CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |

cc50 | EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |

dfccsd-grad1 | DF-CCSD cc-pVDZ gradients for the H2O molecule. |

cc8b | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |

cbs-xtpl-energy | Extrapolated water energies |

mp2p5-grad2 | MP2.5 cc-pVDZ gradient for the NO radical |

props3 | DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |

omp2p5-2 | OMP2 cc-pVDZ energy for the H2O molecule. |

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. |

scf-bz2 | Benzene Dimer Out-of-Core HF/cc-pVDZ |

frac | Carbon/UHF Fractionally-Occupied SCF Test Case |

ocepa2 | OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical |

soscf1 | Second-order SCF convergnece: Benzene |

omp2-4 | SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |

cc13 | UHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |

cc8a | ROHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |

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. |

mom | Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |

pywrap-freq-e-sowreap | Finite difference of energies frequency, run in sow/reap mode. |

cubeprop | RHF orbitals and density for water. |

fd-freq-gradient | STO-3G frequencies for H2O by finite-differences of gradients |

cc45 | RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |

dcft1 | 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. |

opt5 | 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |

tu1-h2o-energy | Sample HF/cc-pVDZ H2O computation |

pywrap-checkrun-uhf | This checks that all energy methods can run with a minimal input and set symmetry. |

opt4 | SCF cc-pVTZ geometry optimzation, with Z-matrix input |

dfomp2p5-2 | DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |

dfmp2-3 | DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |

dfcasscf-sp | CASSCF/6-31G** energy point |

cc35 | CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |

psithon1 | Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |

cc5a | RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |

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. |

fnocc1 | Test QCISD(T) for H2O/cc-pvdz Energy |

cc28 | CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |

opt1 | SCF STO-3G geometry optimzation, with Z-matrix input |

cc10 | ROHF-CCSD cc-pVDZ energy for the state of the CN radical |

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) |

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. |

cepa1 | cc-pvdz H2O Test CEPA(1) Energy |

mcscf3 | RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |

cc11 | Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |

mp2-module | OMP2 cc-pVDZ energy for the H2O molecule. |

psimrcc-pt2 | Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |

omp2p5-1 | OMP2 cc-pVDZ energy for the H2O molecule. |

cepa0-grad1 | CEPA0 cc-pVDZ gradient for the H2O molecule. |

dfomp2p5-1 | DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |

cisd-sp-2 | 6-31G** H2O Test CISD Energy Point |

rasci-h2o | RASCI/6-31G** H2O Energy Point |

dfccd-grad1 | DF-CCSD cc-pVDZ gradients for the H2O molecule. |

dfomp3-1 | DF-OMP3 cc-pVDZ energy for the H2O molecule. |

dcft-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. |

cc32 | CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |

dfmp2-grad1 | DF-MP2 cc-pVDZ gradients for the H2O molecule. |

cc8 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |

cc17 | Single point energies of multiple excited states with EOM-CCSD |

dfmp2-grad4 | DF-MP2 cc-pVDZ gradient for the NO molecule. |

cc15 | RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis ) |

fci-dipole | 6-31G H2O Test FCI 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. |

fd-freq-energy-large | SCF DZ finite difference frequencies by energies for C4NH4 |

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. |

cc25 | Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |

dfcasscf-fzc-sp | CASSCF/6-31G** energy point |

fd-freq-energy | SCF STO-3G finite-difference frequencies from energies |

cc29 | CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |

dfmp2-grad3 | DF-MP2 cc-pVDZ gradients for the H2O molecule. |

opt12 | SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |

psimrcc-ccsd_t-2 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |

cc8c | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |

gdma1 | Water RHF/cc-pVTZ distributed multipole analysis |

cc47 | EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |

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. |

cepa0-grad2 | CEPA cc-pVDZ gradient for the NO radical |

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. |

cc2 | 6-31G** H2O CCSD optimization by energies, with Z-Matrix input |

cc6 | Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |

dfomp2p5-grad1 | DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |

omp2-3 | OMP2 cc-pVDZ energy for the NO radical |

cc49 | EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |

dcft7 | DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |

cc48 | reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |

pywrap-checkrun-rohf | This checks that all energy methods can run with a minimal input and set symmetry. |

ci-property | CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |

tu4-h2o-freq | Optimization followed by frequencies H2O HF/cc-pVDZ |

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. |

x2c3 | Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |

scf11-freq-from-energies | Test frequencies by finite differences of energies for planar C4NH4 TS |

tu3-h2o-opt | Optimize H2O HF/cc-pVDZ |

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. |

mcscf1 | ROHF 6-31G** energy of the state of CH2, with Z-matrix input. The occupations are specified explicitly. |

scf-property | UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |

cc1 | RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |

dfomp2-4 | OMP2 cc-pVDZ energy for the NO molecule. |

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. |

cisd-h2o+-1 | 6-31G** H2O+ Test CISD Energy Point |

dft-grad | DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN |

mp2p5-grad1 | MP2.5 cc-pVDZ gradient for the H2O molecule. |

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. |

omp2-2 | OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |

fci-h2o-2 | 6-31G H2O Test FCI Energy Point |

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. |

cc54 | CCSD dipole with user-specified basis set |

cc39 | RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |

cc34 | RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |

opt-irc-1 | Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |

cepa3 | cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |

cc33 | CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |

casscf-sp | CASSCF/6-31G** energy point |

ocepa-freq1 | OCEPA cc-pVDZ freqs for C2H2 |

opt1-fd | SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |

pywrap-cbs1 | Various basis set extrapolation tests |

dcft-grad3 | Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |

cisd-h2o-clpse | 6-31G** H2O Test CISD Energy Point with subspace collapse |

dfomp3-grad1 | DF-OMP3 cc-pVDZ gradients for the H2O molecule. |

extern1 | External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |

psimrcc-fd-freq2 | Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |

mp2-1 | All-electron MP2 6-31G** geometry optimization of water |

ocepa3 | OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical |

cc27 | Single point gradient of 1-1B2 state of H2O with EOM-CCSD |

pywrap-molecule | Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |

psimrcc-ccsd_t-3 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |

cc46 | EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |

omp3-grad1 | OMP3 cc-pVDZ gradient for the H2O molecule. |

cc21 | ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation) |

opt11 | Transition-state optimizations of HOOH to both torsional transition states. |

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 |

scf-bs | UHF and broken-symmetry UHF energy for molecular hydrogen. |

pywrap-opt-sowreap | Finite difference optimization, run in sow/reap mode. |

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. |

sapt5 | SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |

cisd-opt-fd | H2O CISD/6-31G** Optimize Geometry by Energies |

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. |

mints3 | Test individual integral objects for correctness. |

fci-tdm | He2+ FCI/cc-pVDZ Transition Dipole Moment |

cc38 | RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |

pywrap-db2 | Database calculation, run in sow/reap mode. |

cbs-xtpl-func | optimization with method defined via cbs |

cisd-h2o+-0 | 6-31G** H2O+ Test CISD Energy Point |

opt13 | B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure |

tu5-sapt | Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |

ocepa1 | OCEPA cc-pVDZ energy for the H2O molecule. |

props1 | RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |

cc55 | EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |

omp2-grad2 | OMP2 cc-pVDZ gradient for the NO radical |

dft-freq | Frequencies for H2O B3LYP/6-31G* at optimized geometry |

cc22 | ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2. |

stability1 | UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |

dfomp2-2 | OMP2 cc-pVDZ energy for the NO molecule. |

dfcasscf-sa-sp | Example of state-averaged CASSCF for the C2 molecule |

cc9 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |

adc1 | ADC/6-31G** on H2O |

cc37 | CC2(UHF)/cc-pVDZ energy of H2O+. |

omp2p5-grad1 | OMP2.5 cc-pVDZ gradient for the H2O molecule. |

rasscf-sp | 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |

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 |

dft2 | DFT Functional Test |

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. |

dfomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |

cisd-sp | 6-31G** H2O Test CISD Energy Point |

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 |

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. |

mp3-grad1 | MP3 cc-pVDZ gradient for the H2O molecule. |

mp2-def2 | Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |

scf3 | File retention, docc, socc, and bond distances specified explicitly. |

dfscf-bz2 | Benzene Dimer DF-HF/cc-pVDZ |

dfomp3-grad2 | DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |

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. |

dft1 | DFT Functional Test |

mp2-grad1 | MP2 cc-pVDZ gradient for the H2O molecule. |

omp3-3 | OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical |

dcft9 | 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. |

opt-irc-2 | Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |

pywrap-freq-g-sowreap | Finite difference of gradients frequency, run in sow/reap mode. |