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 |
|---|---|
Single point energies of multiple excited states with EOM-CCSD |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Sample UHF/6-31G** CH2 computation |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
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 |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Analytic SVWN frequencies, compared to finite difference values |
|
check distributed driver is correctly passing function kwargs |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
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. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
CASSCF/6-31G** energy point |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Test SAD SCF guesses on noble gas atom |
|
test scf castup with custom basis sets |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
DFT Functional Test all values update for new BraggSlater radii |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
Cholesky filter a complete basis |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
MOM excitation from LUMO HOMO+3 |
|
many-body different levels of theory on each body of helium tetramer |
|
test FCIDUMP functionality for rhf/uhf |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
Convergence of many-body gradients of different BSSE schemes |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
Tests RHF/ROHF/UHF SCF gradients |
|
Test individual integral objects for correctness. |
|
DF-MP2 frequency by difference of energies for H2O |
|
Test FNO-DF-CCSD(T) energy |
|
Extrapolated water energies - conventional integrals version |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
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. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
6-31G H2O Test FCI Energy Point |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
incremental Cholesky filtered SCF |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
EOM-CC3/cc-pVTZ on H2O |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
DSD-PBEP86 S22 Ammonia test |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
RHF orbitals and density for water. |
|
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 |
|
RHF orbitals and density for water. |
|
MBIS calculation on H2O |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
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. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
RHF Density Matrix based-Integral Screening Test for water |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
force occupations in scf |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
SCF level shift on a UHF computation |
|
DFT Functional Test |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Computation of VMFC-corrected HF dimer Hessian |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
DFT custom functional test |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
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. |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
MBIS calculation on OH- (Expanded Arrays) |
|
6-31G** H2O Test CISD Energy Point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
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. |
|
Compute the dipole polarizability for water with custom basis set. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
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. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
CCSD Response for H2O2 |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
CASSCF/6-31G** energy point |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
Numpy interface testing |
|
DFT JK on-disk test |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
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 |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
CASSCF/6-31G** energy point |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ 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. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
Spin-restricted DC-06 counterpart of dct1. |
|
Generation of NBO file |
|
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. |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
6-31G H2O Test FCI Energy Point |
|
routing check on lccd, lccsd, cepa(0). |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
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 cc-pVDZ energy for the NO molecule. |
|
DFT Functional Smoke Test |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
Superficial test of PubChem interface |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
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. |
|
DF-MP2 frequency by difference of energies for H2O |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
MBIS calculation on NaCl |
|
MP2 with a PBE0 reference computation |
|
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. |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
td-camb3lyp with DiskDF and method/basis specification |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
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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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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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Tests OMP2 gradient in the presence of a dipole field |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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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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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! |
|
Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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OMP2.5 cc-pVDZ gradient for the NO radical |
|
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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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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OMP3 cc-pVDZ energy for the H2O molecule |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
MOM excitation from LUMO HOMO+4 |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
EDIIS test case from 10.1063/1.1470195 |
|
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 |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
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) |
|
6-31G H2O Test for coverage |
|
usapt example with empty beta due to frozen core |
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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. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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6-31G** H2O+ Test CISD Energy Point |
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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. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
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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MBIS calculation on ZnO |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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UHF gradient for a one-electron system (no beta electrons). |
|
Sample HF/cc-pVDZ H2O computation |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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DFT Functional Test |
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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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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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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Benzene Dimer DF-HF/cc-pVDZ |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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Various gradients for a strained helium dimer and water molecule |
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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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Extrapolated water energies |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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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 optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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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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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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cc-pvdz H2O Test ACPF Energy/Properties |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O 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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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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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-HF test variable access |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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6-31G** H2O Test CISD Energy Point |
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FSAPT with external charge on trimer |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Check that basis sets can be input with explicit angular momentum format |
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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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Test LDA stability analysis against QChem. |
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td-wb97x singlet excitation energies of methylene (tda) |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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Fractional occupation with symmetry |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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apply linear fragmentation algorithm to a water cluster |
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td-uhf test on triplet states of methylene (rpa) |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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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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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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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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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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Optimize H2O HF/cc-pVDZ |
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All-electron MP2 6-31G** geometry optimization of water |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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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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OMP2 cc-pVDZ energy for the NO radical |
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6-31G H2O Test FCI Energy Point |
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apply linear fragmentation algorithm to a water cluster |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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Extrapolated energies with delta correction |
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DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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Extrapolated water energies - density-fitted version |
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Tests the Psi4 SF-SAPT code |
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SAPT0 with S^inf exch-disp20 |
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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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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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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-OMP3 cc-pVDZ energy for the H2O+ cation |
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optimization with method defined via cbs |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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SCF level shift on an RKS computation |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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6-31G** H2O+ Test CISD Energy Point |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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usapt example with empty beta |
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Water-Argon complex with ECP present; check of UHF Hessian |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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UHF Dipole Polarizability Test |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Second-order SCF convergnece: Benzene |
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Tests SCF gradient in the presence of a dipole field |
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Test G2 method for H2O |
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SCF STO-3G finite-difference tests |
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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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MBIS calculation on OH radical |
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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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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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MP2 cc-pVDZ gradient for the NO radical |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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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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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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MP3 cc-pVDZ gradient for the NO radical |
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Tests RHF CCSD(T)gradients |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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sapt example with orbital freezing with alkali metal and dMP2 |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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Compute three IP and 2 EA’s for the PH3 molecule |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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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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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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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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Test if the the guess read in the same basis converges. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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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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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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RKS Linear Exchange Algorithm test for benzene |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Tests analytic CC2 gradients |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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MBIS calculation on H2O |
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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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td-uhf test on triplet states of methylene (tda), 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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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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Test computing values of basis functions (puream and non-puream) at points |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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check all variety of options parsing |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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Various gradients for a strained helium dimer and water molecule |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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SCF level shift on a CUHF computation |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DF-CCSD(T) cc-pVDZ energy for the NH 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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SCF/cc-pVDZ optimization example with frozen cartesian |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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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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Test if the the guess read in the same basis converges. |
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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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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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File retention, docc, socc, and bond distances specified explicitly. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Various basis set extrapolation tests |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. |
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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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check that methods can act on single atom |
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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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Test fnocc with linear dependencies |
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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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check SP basis Fortran exponent parsing |
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Water-Argon complex with ECP present; check of energies and forces. |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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Lithium test for coverage |
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6-31G** H2O+ Test CISD Energy Point |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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Transition-state optimizations of HOOH to both torsional transition states. |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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LCCD cc-pVDZ gradient for the NO radical |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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A general test of the MintsHelper function |
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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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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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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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Water-Argon complex with ECP present; check of RHF Hessian |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double. |
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Similar to mints2, but using the BSE to specify the basis sets |
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Test SCF dipole derivatives against old Psi3 reference values |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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check nonphysical masses possible |
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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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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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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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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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mtd/basis syntax examples |
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Extrapolated water energies |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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Various extrapolated optimization methods for the H2 molecule |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals 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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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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ADIIS test case, from 10.1063/1.3304922 |
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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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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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RASCI/6-31G** H2O Energy Point |
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CASSCF/6-31G** energy point |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Omega optimization for LRC functional wB97 on water |
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CASSCF/6-31G** energy point |
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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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OMP2 cc-pVDZ gradient for the NO radical |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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OMP2 cc-pVDZ energy for the NO molecule. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. |
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OLCCD cc-pVDZ gradient for the NO radical |
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Tests RHF CCSD(T)gradients |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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OLCCD cc-pVDZ freqs for C2H2 |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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FSAPT with external charge on dimer |
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CASSCF/6-31G** energy point |
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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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SCF DZ finite difference frequencies by energies for C4NH4 |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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CCSD dipole with user-specified basis set |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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run some BLAS benchmarks |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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6-31G H2O Test FCI Energy Point |
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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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Example of state-averaged CASSCF for the C2 molecule |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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sapt0 of charged system in ECP basis set |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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SCF/sto-3g optimization with a hessian every step |
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Test method/basis with disk_df |
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The multiple guesses for DCT amplitudes for ODC-12. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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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 |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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SCF level shift on an ROHF 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 castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. |
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Test FNO-QCISD(T) computation |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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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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cc-pvdz H2O Test CEPA(1) Energy |
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RHF Linear Exchange Algorithm test for water |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
