Test Suite and Sample Inputs¶
PSI4 is distributed with an extensive test suite, which can
be found in psi4/tests. After building the source code, these
can automatically be run by running ctest in the compilation
directory. More info on ctest options can be found
here. Sample input files
can be found in the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.
Sample inputs accessible through interfaced executables are bulleted below.
Sample inputs for PSI4 as distributed are below.
Input File |
Description |
|---|---|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
RASCI/6-31G** H2O Energy Point |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
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) |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
run some BLAS benchmarks |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
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. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
MP3 cc-pVDZ gradient for the NO radical |
|
FSAPT with external charge on dimer |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
EDIIS test case from 10.1063/1.1470195 |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
CASSCF/6-31G** energy point |
|
td-rhf (rpa) test on singlet water, covering edge case of tighter convergence than hamiltonian eigensolver affords |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Sample HF/cc-pVDZ H2O computation |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
RHF Linear Exchange Algorithm test for water |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
usapt example with empty beta |
|
test FCIDUMP functionality for rhf/uhf |
|
check all variety of options parsing |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
mtd/basis syntax examples |
|
check SP basis Fortran exponent parsing |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
td-camb3lyp with DiskDF and method/basis specification |
|
MBIS calculation on OH radical |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
td-uhf test on triplet states of methylene (rpa) |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
Various basis set extrapolation tests |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
|
Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DSD-PBEP86 S22 Ammonia test |
|
usapt example with empty beta due to frozen core |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
force occupations in scf |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
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. |
|
CASSCF/6-31G** energy point |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
6-31G** H2O+ Test CISD Energy Point |
|
Optimize H2O HF/cc-pVDZ |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
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. |
|
Tests RHF CCSD(T)gradients |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
test scf castup with custom basis sets |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
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. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
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. |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
LCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
6-31G H2O Test FCI Energy Point |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
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! |
|
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. |
|
RKS Linear Exchange Algorithm test for benzene |
|
OMP2 cc-pVDZ energy for the NO radical |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
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 |
|
CCSD dipole with user-specified basis set |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Check that basis sets can be input with explicit angular momentum format |
|
External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
apply linear fragmentation algorithm to a water cluster |
|
Single point energies of multiple excited states with EOM-CCSD |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
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. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
MOM excitation from LUMO HOMO+3 |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
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. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
Various gradients for a strained helium dimer and water molecule |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
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. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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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check that methods can act on single atom |
|
Omega optimization for LRC functional wB97 on water |
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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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Cholesky filter a complete basis |
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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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Tests RHF/ROHF/UHF SCF gradients |
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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. |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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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-MP2 frequency by difference of energies for H2O |
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Superficial test of PubChem interface |
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DFT Functional Test |
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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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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
MBIS calculation on H2O |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
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. |
|
Test FNO-DF-CCSD(T) energy |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Tests SCF gradient in the presence of a dipole field |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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MBIS regression test catching ECPs |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Transition-state optimizations of HOOH to both torsional transition states. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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All-electron MP2 6-31G** geometry optimization of water |
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Analytic SVWN frequencies, compared to finite difference values |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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SCF level shift on a UHF computation |
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DF-MP2 gradient for zinc hydroxide cation Regression test for Tensor2d::back_transform dimension mismatch fix Structure: [Zn(OH)]+ cation with linear dependence elimination Uses def2-qzvppd basis with s_tolerance=1e-4 to trigger nso > nmo |
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Extrapolated water energies - density-fitted version |
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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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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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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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ADIIS test case, from 10.1063/1.3304922 |
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DFT Functional Smoke Test |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Tests OMP2 gradient in the presence of a dipole field |
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CCSD Response for H2O2 |
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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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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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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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FSAPT with external charge on trimer |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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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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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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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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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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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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SCF STO-3G finite-difference tests |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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td-wb97x singlet excitation energies of methylene (tda) |
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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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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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MBIS calculation on ZnO |
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td-rhf (tda) test on singlet water, covering edge case of tighter convergence than a hermitian eigenproblem affords |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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UHF Dipole Polarizability Test |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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CASSCF/6-31G** energy point |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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SCF/sto-3g optimization with a hessian every step |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Fractional occupation with symmetry |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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6-31G H2O Test FCI Energy Point |
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Tests RHF CCSD(T)gradients |
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6-31G** H2O Test CISD Energy Point |
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DFT Functional Test |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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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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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 the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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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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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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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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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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Test FNO-QCISD(T) computation |
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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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SAPT0 with S^inf exch-disp20 |
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OLCCD cc-pVDZ gradient for the NO radical |
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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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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Various extrapolated optimization methods for the H2 molecule |
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6-31G H2O Test FCI Energy Point |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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SCF level shift on a CUHF computation |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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Test method/basis with disk_df |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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MBIS regression test on CH3I with iodine |
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Test SAD SCF guesses on noble gas atom |
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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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Water-Argon complex with ECP present; check of energies and forces. |
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RHF-CCSD 6-31G** all-electron optimization of 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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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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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RKS Density Matrix based-Integral Screening Test for benzene |
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6-31G** H2O+ Test CISD Energy Point |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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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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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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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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Extrapolated water energies - conventional integrals version |
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Example of state-averaged CASSCF for the C2 molecule |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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Various gradients for a strained helium dimer and water molecule |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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OMP3 cc-pVDZ gradient for the NO radical |
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Second-order SCF convergnece: Benzene |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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Extrapolated water energies |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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Extrapolated energies with delta correction |
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External potential calculation involving a Hydrogen atom and diffuse charges. Energies and gradients calculated analytically are compared against those evaluated with diffuse charges supplied to the external_potentials keyword. A minimal basis is used because this allows a direct comparison with results derived for point charge- Gaussian charge and Gaussian charge-Gaussian charge interaction energies. The point charge-Gaussian charge interaction energy is generally given by E = Q*q*erf(sqrt(z)*r), where Q is the total charge of the Gaussian charge, q is the point charge, z is the width of the Gaussian charge (au^-2), and r (au) is the distance between the point charge and the center of the Gaussian charge. A similar formula exists for the interaction energy between two Gaussian charges, but where q is the total charge of the second Gaussian charge, z is the reduced width of both Gaussian charges ((z0*z1)/(z0+z1)), and r is the distance between the centers of the Gaussian charges. Gradients can be further derived from these expressions. |
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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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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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sapt0 of charged system in ECP basis set |
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Benzene Dimer DF-HF/cc-pVDZ |
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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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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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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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 CAM gradients with and without XC pieces to narrow grid error |
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CASSCF/6-31G** energy point |
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EOM-CC3/cc-pVTZ on H2O |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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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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OLCCD cc-pVDZ freqs for C2H2 |
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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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Generation of NBO file |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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many-body different levels of theory on each body of helium tetramer |
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CASSCF/6-31G** energy point |
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RHF Density Matrix based-Integral Screening Test for water |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Convergence of many-body gradients of different BSSE schemes |
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MP2 with a PBE0 reference computation |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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incremental Cholesky filtered SCF |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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DF-MP2 frequency by difference of energies for H2O |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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Numpy interface testing |
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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Test FNO-DF-CCSD(T) energy |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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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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Test LDA stability analysis against QChem. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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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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The multiple guesses for DCT amplitudes for ODC-12. |
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UHF gradient for a one-electron system (no beta electrons). |
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Test individual integral objects for correctness. |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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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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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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Test fnocc with linear dependencies |
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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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External potential calculation with one Ghost atom and one point charge at the same position. |
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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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Sample HF/cc-pVDZ H2O computation all derivatives |
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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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Sample UHF/6-31G** CH2 computation |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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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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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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routing check on lccd, lccsd, cepa(0). |
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RHF orbitals and density for water. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available |
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SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
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6-31G H2O Test FCI Energy Point |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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Test if the the guess read in the same basis converges. |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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DFT (hybrids) test of implementations in: hybrid_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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Tests analytic CC2 gradients |
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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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Accesses basis sets, databases, plugins, and executables in non-install locations |
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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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DFT JK on-disk test |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SCF DZ allene geometry optimzation, with Cartesian input |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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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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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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MBIS calculation on OH- (Expanded Arrays) |
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OMP2 cc-pVDZ gradient for the NO radical |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those using a pre-computed one-electron potential matrix through the external_potentials keyword. |
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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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td-camb3lyp with DiskDF and method/basis specification |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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MOM excitation from LUMO HOMO+4 |
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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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File retention, docc, socc, and bond distances specified explicitly. |
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EOM-CCSD/6-31g excited state transition data for water cation |
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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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cc-pvdz H2O Test ACPF Energy/Properties |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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check nonphysical masses possible |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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SCF level shift on an RKS computation |
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check distributed driver is correctly passing function kwargs |
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Water-Argon complex with ECP present; check of UHF Hessian |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Lithium test for coverage |
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Tests DF-MP2 gradient in the presence of a dipole field |
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Test computing values of basis functions (puream and non-puream) at points |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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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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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) In the limit of zero PNO cutoffs, DF and DLPNO should exactly match There should not be enough sparsity in water to affect the other parameters The reference DF-CCSD(T) values are stored and not rerun This is also a test of the completely in core DLPNO algorithm (hence memory is NOT toggled) |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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Gradient regularized asymptotic correction (GRAC) test. |
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A general test of the MintsHelper function |
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TD-HF test variable access |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
|
DFT Functional Test all values update for new BraggSlater radii |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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RHF orbitals and density for water. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Computation of VMFC-corrected HF dimer Hessian |
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6-31G H2O Test for coverage |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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6-31G** H2O+ Test CISD Energy Point |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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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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External potential calculation involving a TIP3P water and a QM water. Pure-am sentinel variant (cc-pVDZ that includes d-functions) of embpot1. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Compute the dipole polarizability for water with custom basis set. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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DFT custom functional test |
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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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cc-pvdz H2O Test CEPA(1) Energy |
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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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td-rhf (tda) test on singlet water, covering edge case of no SOs connect to an occupied space for a given transition symmetry |
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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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optimization with method defined via cbs |
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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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Tests the Psi4 SF-SAPT code |
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Test if the the guess read in the same basis converges. |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
SCF level shift on an ROHF computation |
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MP2.5 cc-pVDZ gradient for the NO radical |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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apply linear fragmentation algorithm to a water cluster |
|
Compute three IP and 2 EA’s for the PH3 molecule |
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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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Test G2 method for H2O |
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Spin-restricted DC-06 counterpart of dct1. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
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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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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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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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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This checks that all energy methods can run with a minimal input and set symmetry. |
|
6-31G** H2O Test CISD Energy Point |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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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. |
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Extrapolated water energies |
|
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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun |
|
Decane chain at different pno convergences (databases/bench12.py) |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
MBIS calculation on NaCl |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
MBIS calculation on H2O |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
