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 |
|---|---|
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. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
CASSCF/6-31G** energy point |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
6-31G** H2O+ Test CISD Energy Point |
|
check all variety of options parsing |
|
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. |
|
Sample HF/cc-pVDZ H2O computation |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
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) |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
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. |
|
test FCIDUMP functionality for rhf/uhf |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
DF-CCSD cc-pVDZ gradient for the NH 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. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
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. |
|
All-electron MP2 6-31G** geometry optimization of water |
|
Various extrapolated optimization methods for the H2 molecule |
|
CASSCF/6-31G** energy point |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
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. |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
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. |
|
Test computing values of basis functions (puream and non-puream) at points |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
MBIS regression test on CH3I with iodine |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
td-uhf test on triplet states of methylene (rpa) |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
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(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. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
EDIIS test case from 10.1063/1.1470195 |
|
External potential calculation involving a TIP3P water and a QM water. Pure-am sentinel variant (cc-pVDZ that includes d-functions) of embpot1. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
|
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. |
|
Optimize H2O HF/cc-pVDZ |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
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 |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Test if the the guess read in the same basis converges. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
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! |
|
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. |
|
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) |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
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. |
|
check nonphysical masses possible |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
Test FNO-DF-CCSD(T) energy |
|
Test G2 method for H2O |
|
6-31G H2O Test FCI Energy Point |
|
FSAPT with external charge on trimer |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DFT JK on-disk test |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
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. |
|
Test fnocc with linear dependencies |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
MBIS calculation on OH- (Expanded Arrays) |
|
Sample UHF/6-31G** CH2 computation |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
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. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
MBIS calculation on NaCl |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
Tests analytic CC2 gradients |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Single point energies of multiple excited states with EOM-CCSD |
|
RASCI/6-31G** H2O Energy Point |
|
MP2.5 cc-pVDZ gradient for the NO radical |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Test individual integral objects for correctness. |
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Test SAD SCF guesses on noble gas atom |
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6-31G H2O Test for coverage |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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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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Tests RHF/ROHF/UHF SCF gradients |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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RHF orbitals and density for water. |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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Lithium test for coverage |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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DF 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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CASSCF/6-31G** energy point |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Test FNO-QCISD(T) computation |
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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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MBIS calculation on ZnO |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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DF-MP2 gradient for zinc hydroxide cation Regression test for Tensor2d::back_transform dimension mismatch fix Structure: [Zn(OH)]+ cation with linear dependence elimination Uses def2-qzvppd basis with s_tolerance=1e-4 to trigger nso > nmo |
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OMP2 cc-pVDZ gradient for the NO radical |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Extrapolated water energies |
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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. |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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6-31G** H2O+ Test CISD Energy Point |
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The multiple guesses for DCT amplitudes for ODC-12. |
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Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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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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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Tests OMP2 gradient in the presence of a dipole field |
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SAPT0 with S^inf exch-disp20 |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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mtd/basis syntax examples |
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DFT Functional Test |
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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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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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Check that basis sets can be input with explicit angular momentum format |
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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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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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Cholesky filter a complete basis |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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Numpy interface testing |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Test method/basis with disk_df |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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usapt example with empty beta due to frozen core |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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DF-MP2 frequency by difference of energies for H2O |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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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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SCF STO-3G finite-difference tests |
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DFT Functional Test all values update for new BraggSlater radii |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Test SCF dipole derivatives against old Psi3 reference values |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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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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incremental Cholesky filtered SCF |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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many-body different levels of theory on each body of helium tetramer |
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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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Analytic UKS SVWN frequencies, compared to finite difference values |
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CCSD Response for H2O2 |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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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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Test LDA stability analysis against QChem. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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Various gradients for a strained helium dimer and water molecule |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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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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DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
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Tests RHF CCSD(T)gradients |
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Test FNO-DF-CCSD(T) energy |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Tests the Psi4 SF-SAPT code |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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cc-pvdz H2O Test ACPF Energy/Properties |
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Extrapolated energies with delta correction |
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Omega optimization for LRC functional wB97 on water |
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comparison of DF-MP2 and DLPNO-MP2 |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Compute the dipole polarizability for water with custom basis set. |
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Transition-state optimizations of HOOH to both torsional transition states. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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OMP2.5 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. |
|
Tests RHF CCSD(T)gradients |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
test scf castup with custom basis sets |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
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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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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6-31G H2O Test FCI Energy Point |
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check distributed driver is correctly passing function kwargs |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Various gradients for a strained helium dimer and water molecule |
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MP2 with a PBE0 reference computation |
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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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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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check SP basis Fortran exponent parsing |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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Extrapolated water energies |
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SCF level shift on a UHF computation |
|
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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6-31G** H2O Test CISD Energy Point |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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FSAPT with external charge on dimer |
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Convergence of many-body gradients of different BSSE schemes |
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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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DF-CCD cc-pVDZ energy for the H2O molecule. |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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OMP2 cc-pVDZ energy for the NO radical |
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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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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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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Extrapolated water energies - conventional integrals version |
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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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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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EOM-CCSD/6-31g excited state transition data for water cation |
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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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CASSCF/6-31G** energy point |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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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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SCF STO-3G geometry optimzation, with Z-matrix input |
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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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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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CASSCF/6-31G** energy point |
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OLCCD cc-pVDZ freqs for C2H2 |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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DFT Functional Smoke Test |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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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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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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SCF level shift on an RKS computation |
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Gradient regularized asymptotic correction (GRAC) test. |
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DSD-PBEP86 S22 Ammonia test |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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OMP3 cc-pVDZ gradient for the NO radical |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
Similar to mints2, but using the BSE to specify the basis sets |
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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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cc-pvdz H2O Test CEPA(1) Energy |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |
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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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Analytic SVWN frequencies, compared to finite difference values |
|
Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. |
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Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
Spin-restricted DC-06 counterpart of dct1. |
|
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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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
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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6-31G** H2O Test CISD Energy Point |
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RHF Linear Exchange Algorithm test for water |
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td-camb3lyp with DiskDF and method/basis specification |
|
6-31G** H2O+ Test CISD Energy Point |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
DF-MP2 frequency by difference of energies for H2O |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun |
|
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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
ADIIS test case, from 10.1063/1.3304922 |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
Extrapolated water energies - density-fitted version |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Water-Argon complex with ECP present; check of UHF Hessian |
|
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
CCSD dipole with user-specified basis set |
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check that methods can act on single atom |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
UHF Dipole Polarizability Test |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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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DFT Functional Test |
|
LCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
TD-HF test variable access |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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OLCCD cc-pVDZ gradient for the NO radical |
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DF-CCSD(T) cc-pVDZ gradients 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 |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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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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RKS Linear Exchange Algorithm test for benzene |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Electrostatic potential and electric field evaluated on a grid around water. |
|
Fractional occupation with symmetry |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
optimization with method defined via cbs |
|
Example of state-averaged CASSCF for the C2 molecule |
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A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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6-31G H2O Test FCI Energy Point |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
6-31G H2O Test FCI Energy Point |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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(AT) cc-pVDZ energy for the H2O molecule. |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
Test if the the guess read in the same basis converges. |
|
run some BLAS benchmarks |
|
DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. |
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Second-order SCF convergnece: Benzene |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
SCF level shift on an ROHF computation |
|
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. |
|
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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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
Tests SCF gradient in the presence of a dipole field |
|
MBIS calculation on OH radical |
|
Single point energies of multiple excited states with EOM-CCSD |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
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. |
|
Computation of VMFC-corrected HF dimer Hessian |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Generation of NBO file |
|
apply linear fragmentation algorithm to a water cluster |
|
MBIS regression test catching ECPs |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
Various basis set extrapolation tests |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
SCF level shift on a CUHF computation |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
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. |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
MP3 cc-pVDZ gradient for the NO radical |
|
MOM excitation from LUMO HOMO+4 |
|
force occupations in scf |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
sapt0 of charged system in ECP basis set |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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. |
|
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. |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
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. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
MBIS calculation on H2O |
|
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. |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Decane chain at different pno convergences (databases/bench12.py) |
|
CASSCF/6-31G** energy point |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
apply linear fragmentation algorithm to a water cluster |
|
MBIS calculation on H2O |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
A general test of the MintsHelper function |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
DFT custom functional test |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
RHF Density Matrix based-Integral Screening Test for water |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
Superficial test of PubChem interface |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
routing check on lccd, lccsd, cepa(0). |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
EOM-CC3/cc-pVTZ on H2O |
|
usapt example with empty beta |
|
UHF gradient for a one-electron system (no beta electrons). |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
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. |
|
SCF/sto-3g optimization with a hessian every step |
|
MOM excitation from LUMO HOMO+3 |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
RHF orbitals and density for water. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
