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 |
|---|---|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
test scf castup with custom basis sets |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
td-rhf (tda) test on singlet water, covering edge case of tighter convergence than a hermitian eigenproblem affords |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Extrapolated water energies |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
Various basis set extrapolation tests |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
OMP2 cc-pVDZ energy for the NO radical |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
Decane chain at different pno convergences (databases/bench12.py) |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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) |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
MBIS regression test on CH3I with iodine |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
Extrapolated water energies |
|
Various extrapolated optimization methods for the H2 molecule |
|
MBIS calculation on OH radical |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
Single point energies of multiple excited states with EOM-CCSD |
|
DFT custom functional test |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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 |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
Fractional occupation with symmetry |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
Generation of NBO file |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
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. |
|
6-31G H2O Test FCI Energy Point |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
OMP2 cc-pVDZ energy for the H2O 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. |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
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 |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
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. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
DF-MP2 frequency by difference of energies for H2O |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
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. |
|
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 FCI Energy Point |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Test if the the guess read in the same basis converges. |
|
Sample HF/cc-pVDZ H2O computation |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
usapt example with empty beta |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
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. |
|
Test G2 method for H2O |
|
DF-MP2 frequency by difference of energies for H2O |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Spin-restricted DC-06 counterpart of dct1. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
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. |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
Test SAD SCF guesses on noble gas atom |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
CASSCF/6-31G** energy point |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
Test FNO-DF-CCSD(T) energy |
|
check all variety of options parsing |
|
td-rhf (tda) test on singlet water, covering edge case of no SOs connect to an occupied space for a given transition symmetry |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
Tests RHF/ROHF/UHF SCF gradients |
|
SAPT0 with S^inf exch-disp20 |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Omega optimization for LRC functional wB97 on water |
|
MOM excitation from LUMO HOMO+3 |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
Sample UHF/6-31G** CH2 computation |
|
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. |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DFT Functional Test all values update for new BraggSlater radii |
|
Tests the Psi4 SF-SAPT code |
|
Test method/basis with disk_df |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
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. |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
many-body different levels of theory on each body of helium tetramer |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
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 |
|
Optimize H2O HF/cc-pVDZ |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
usapt example with empty beta due to frozen core |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
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 |
|
DFT Functional Test |
|
Example of state-averaged CASSCF for the C2 molecule |
|
check distributed driver is correctly passing function kwargs |
|
CASSCF/6-31G** energy point |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
check SP basis Fortran exponent parsing |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
MBIS calculation on H2O |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
CCSD Response for H2O2 |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
SCF level shift on a CUHF computation |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
DFT JK on-disk test |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
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. |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
All-electron MP2 6-31G** geometry optimization of water |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
UHF gradient for a one-electron system (no beta electrons). |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
Tests analytic CC2 gradients |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
|
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! |
|
Tests SCF gradient in the presence of a dipole field |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
apply linear fragmentation algorithm to a water cluster |
|
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. |
|
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. |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
RHF orbitals and density for water. |
|
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. |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
optimization with method defined via cbs |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
6-31G** H2O+ Test CISD Energy Point |
|
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) |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
apply linear fragmentation algorithm to a water cluster |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
DSD-PBEP86 S22 Ammonia test |
|
Test FNO-QCISD(T) computation |
|
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 |
|
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. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
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. |
|
Tests RHF CCSD(T)gradients |
|
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 Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
Compute the dipole polarizability for water with custom basis set. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Cholesky filter a complete basis |
|
CASSCF/6-31G** energy point |
|
SCF level shift on a UHF computation |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
run some BLAS benchmarks |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
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. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
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. |
|
check that methods can act on single atom |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
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. |
|
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 |
|
MBIS calculation on OH- (Expanded Arrays) |
|
Extrapolated water energies - density-fitted version |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
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. |
|
EOM-CC3/cc-pVTZ on H2O |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
6-31G** H2O Test CISD Energy Point |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Computation of VMFC-corrected HF dimer Hessian |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
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 |
|
SCF/sto-3g optimization with a hessian every step |
|
sapt0 of charged system in ECP basis set |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
RHF orbitals and density for water. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
Test FNO-DF-CCSD(T) energy |
|
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. |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
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. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
Test individual integral objects for correctness. |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Extrapolated water energies - conventional integrals version |
|
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. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
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. |
|
6-31G** H2O Test CISD Energy Point |
|
incremental Cholesky filtered SCF |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Check that basis sets can be input with explicit angular momentum format |
|
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. |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
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. |
|
CASSCF/6-31G** energy point |
|
SCF level shift on an ROHF computation |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
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 |
|
UHF Dipole Polarizability Test |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
FSAPT with external charge on trimer |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
Test if the the guess read in the same basis converges. |
|
MBIS calculation on NaCl |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
td-camb3lyp with DiskDF and method/basis specification |
|
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. |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
DFT Functional Test |
|
RHF Linear Exchange Algorithm test for water |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Tests OMP2 gradient in the presence of a dipole field |
|
A general test of the MintsHelper function |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
MBIS calculation on ZnO |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
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 |
|
FSAPT with external charge on dimer |
|
6-31G H2O Test FCI Energy Point |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
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. |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
Convergence of many-body gradients of different BSSE schemes |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RHF Density Matrix based-Integral Screening Test for water |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
6-31G H2O Test FCI Energy Point |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
CASSCF/6-31G** energy point |
|
LCCD cc-pVDZ gradient for the NO radical |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
Single point energies of multiple excited states with EOM-CCSD |
|
Test LDA stability analysis against QChem. |
|
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. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
test FCIDUMP functionality for rhf/uhf |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
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. |
|
SCF STO-3G finite-difference tests |
|
RASCI/6-31G** H2O Energy Point |
|
6-31G** H2O+ Test CISD Energy Point |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
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. |
|
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. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
Second-order SCF convergnece: Benzene |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Test fnocc with linear dependencies |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
check nonphysical masses possible |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
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. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
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. |
|
Extrapolated energies with delta correction |
|
6-31G** H2O+ Test CISD Energy Point |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
External potential calculation involving a TIP3P water and a QM water. Pure-am sentinel variant (cc-pVDZ that includes d-functions) of embpot1. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
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. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
SCF level shift on an RKS computation |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
EDIIS test case from 10.1063/1.1470195 |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
routing check on lccd, lccsd, cepa(0). |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
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. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
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. |
|
6-31G H2O Test for coverage |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
mtd/basis syntax examples |
|
CCSD dipole with user-specified basis set |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
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. |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
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. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
MBIS regression test catching ECPs |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
Analytic SVWN frequencies, compared to finite difference values |
|
MP2 with a PBE0 reference computation |
|
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. |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
Various gradients for a strained helium dimer and water molecule |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
Numpy interface testing |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Tests RHF CCSD(T)gradients |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
Test computing values of basis functions (puream and non-puream) at points |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Superficial test of PubChem interface |
|
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) |
|
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. |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
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. |
|
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) |
|
MP3 cc-pVDZ gradient for the NO radical |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
TD-HF test variable access |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Lithium test for coverage |
|
RKS Linear Exchange Algorithm test for benzene |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
MBIS calculation on H2O |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
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. |
|
Various gradients for a strained helium dimer and water molecule |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
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. |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
td-uhf test on triplet states of methylene (rpa) |
|
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. |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
MOM excitation from LUMO HOMO+4 |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
force occupations in scf |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
DFT Functional Smoke Test |
|
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. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
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. |
|
CASSCF/6-31G** energy point |
