Input File |
Description |
|---|---|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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td-camb3lyp with DiskDF and method/basis specification |
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incremental Cholesky filtered SCF |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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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. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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DF-MP2 frequency by difference of energies for H2O |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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test scf castup with custom basis sets |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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6-31G** H2O Test CISD Energy Point |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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cc-pvdz H2O Test ACPF Energy/Properties |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test G2 method for H2O |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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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. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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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. |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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usapt example with empty beta due to frozen core |
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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. |
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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Check that basis sets can be input with explicit angular momentum format |
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Test if the the guess read in the same basis converges. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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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. |
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CCSD dipole with user-specified basis set |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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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. |
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test FCIDUMP functionality for rhf/uhf |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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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. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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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. |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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6-31G** H2O+ Test CISD Energy Point |
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OMP2 cc-pVDZ energy for the NO radical |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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sapt example with orbital freezing with alkali metal and dMP2 |
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6-31G H2O Test FCI Energy Point |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
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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. |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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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. |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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comparison of DF-MP2 and DLPNO-MP2 |
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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. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Various basis set extrapolation tests |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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File retention, docc, socc, and bond distances specified explicitly. |
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MBIS calculation on OH- (Expanded Arrays) |
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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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MBIS calculation on OH radical |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Test FNO-DF-CCSD(T) energy |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Extrapolated water energies |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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DSD S22 Ammonia test |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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! |
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CASSCF/6-31G** energy point |
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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) |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
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6-31G** H2O Test CISD Energy Point |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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ADC(2)/6-31G** on H2O using builtin ADC module |
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RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
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UHF gradient for a one-electron system (no beta electrons). |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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6-31G H2O Test FCI Energy Point |
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Sample UHF/6-31G** CH2 computation |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Test fnocc with linear dependencies |
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6-31G** H2O+ Test CISD Energy Point |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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) |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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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. |
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check nonphysical masses possible |
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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. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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sapt0 of charged system in ECP basis set |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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Example potential energy surface scan and CP-correction for Ne2 |
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Multi-fragment opt of C2h methane dimer with user-combined reference points. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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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. |
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ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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MP2 with a PBE0 reference computation |
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apply linear fragmentation algorithm to a water cluster |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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Various extrapolated optimization methods for the H2 molecule |
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DFT JK on-disk test |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Extrapolated water energies |
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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) |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Test SCF dipole derivatives against old Psi3 reference values |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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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 |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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run some BLAS benchmarks |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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Tests RHF CCSD(T)gradients |
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CASSCF/6-31G** energy point |
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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 |
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Analytic SVWN frequencies, compared to finite difference values |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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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. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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CASSCF/6-31G** energy point |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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The multiple guesses for DCT amplitudes for ODC-12. |
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Superficial test of PubChem interface |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test FNO-DF-CCSD(T) energy |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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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. |
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Single point energies of multiple excited states with EOM-CCSD |
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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 |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Sample HF/cc-pVDZ H2O computation |
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Frozen-fragment opt of C2h methane dimer with user-combined reference points. |
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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. |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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check that methods can act on single atom |
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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. |
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6-31G H2O Test FCI Energy Point |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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Multi-fragment opt of C2h methane dimer with user-combined reference points. |
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OLCCD cc-pVDZ freqs for C2H2 |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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RASCI/6-31G** H2O Energy Point |
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Tests OMP2 gradient in the presence of a dipole field |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Numpy interface testing |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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apply linear fragmentation algorithm to a water cluster |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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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. |
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CASSCF/6-31G** energy point |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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OLCCD cc-pVDZ gradient for the NO radical |
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Convergence of many-body gradients of different BSSE schemes |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Extrapolated water energies |
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6-31G** H2O+ Test CISD Energy Point |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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Finite difference of gradients frequency, run in sow/reap mode. |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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. |
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CASSCF/6-31G** energy point |
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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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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. |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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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. |
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RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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DFT Functional Test all values update for new BraggSlater radii |
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SCF/sto-3g optimization with a hessian every step |
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Test individual integral objects for correctness. |
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All-electron MP2 6-31G** geometry optimization of water |
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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. |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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RHF Density Matrix based-Integral Screening Test for water |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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. |
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6-31G H2O Test for coverage |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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OMP3 cc-pVDZ energy for the H2O molecule |
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td-uhf test on triplet states of methylene (rpa) |
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Test SAD SCF guesses on noble gas atom |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Electrostatic potential and electric field evaluated on a grid around water. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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Test frequencies by finite differences of energies for planar C4NH4 TS |
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Example of state-averaged CASSCF for the C2 molecule |
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DFT Functional Test |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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. |
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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. |
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Test computing values of basis functions (puream and non-puream) at points |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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MBIS calculation on H2O |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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Tests RHF CCSD(T)gradients |
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Second-order SCF convergnece: Benzene |
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A general test of the MintsHelper function |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Omega optimization for LRC functional wB97 on water |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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MP3 cc-pVDZ gradient for the NO radical |
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Single point energies of multiple excited states with EOM-CCSD |
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Water-Argon complex with ECP present; check of energies and forces. |
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Various gradients for a strained helium dimer and water molecule |
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Lithium test for coverage |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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force occupations in scf |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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. |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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SCF STO-3G finite-difference tests |
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check all variety of options parsing |
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td-wb97x singlet excitation energies of methylene (tda) |
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OMP2 cc-pVDZ gradient for the NO radical |
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LCCD cc-pVDZ gradient for the NO radical |
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Tests SCF gradient in the presence of a dipole field |
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Test FNO-QCISD(T) computation |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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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. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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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. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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SAPT0 with S^inf exch-disp20 |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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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. |
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DFT custom functional test |
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Compute three IP and 2 EA’s for the PH3 molecule |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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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. |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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UHF and broken-symmetry UHF energy for molecular hydrogen. |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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MBIS calculation on ZnO |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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OMP2 cc-pVDZ energy for the NO molecule. |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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Database calculation, run in sow/reap mode. |
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Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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routing check on lccd, lccsd, cepa(0). |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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check SP basis Fortran exponent parsing |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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6-31G MP2 transition-state optimization with initial, computed Hessian. |
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MP2 cc-pVDZ gradient for the NO radical |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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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. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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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. |
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6-31G H2O Test FCI Energy Point |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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DFT Functional Test |
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MBIS calculation on H2O |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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usapt example with empty beta |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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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. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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Tests the Psi4 SF-SAPT code |
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Extrapolated energies with delta correction |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DF-MP2 frequency by difference of energies for H2O |
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EOM-CC3/cc-pVTZ on H2O |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Benzene Dimer DF-HF/cc-pVDZ |
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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. |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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Generation of NBO file |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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Finite difference of energies frequency, run in sow/reap mode. |
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Test if the the guess read in the same basis converges. |
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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. |
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RHF orbitals and density for water. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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Transition-state optimizations of HOOH to both torsional transition states. |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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Tests analytic CC2 gradients |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Test method/basis with disk_df |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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cc-pvdz H2O Test CEPA(1) Energy |
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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Compute the dipole polarizability for water with custom basis set. |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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CCSD Response for H2O2 |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Internal match to psi4, test to match to literature values in litref.in/litref.out |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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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) |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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DSD-PBEP86 S22 Ammonia test |
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mtd/basis syntax examples |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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MBIS calculation on NaCl |
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optimization with method defined via cbs |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DFT Functional Smoke Test |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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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. |
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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. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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. |
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Optimize H2O HF/cc-pVDZ |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Tests RHF/ROHF/UHF SCF gradients |
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CASSCF/6-31G** energy point |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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OMP3 cc-pVDZ gradient for the NO radical |
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Various gradients for a strained helium dimer and water molecule |
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Cholesky filter a complete basis |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
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RHF orbitals and density for water. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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Finite difference optimization, run in sow/reap mode. |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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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. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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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. |
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Gradient regularized asymptotic correction (GRAC) test. |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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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. |
