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 |
|---|---|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
Numpy interface testing |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
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. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
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. |
|
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! |
|
MP3 cc-pVDZ gradient for the NO radical |
|
CCSD dipole with user-specified basis set |
|
RHF orbitals and density for water. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
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 |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
Test if the the guess read in the same basis converges. |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
run some BLAS benchmarks |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
RHF Linear Exchange Algorithm test for water |
|
6-31G H2O Test FCI Energy Point |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
MOM excitation from LUMO HOMO+4 |
|
CASSCF/6-31G** energy point |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
UHF Dipole Polarizability Test |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
usapt example with empty beta due to frozen core |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
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. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
EOM-CC3/cc-pVTZ on H2O |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
Various gradients for a strained helium dimer and water molecule |
|
usapt example with empty beta |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
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. |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
Sample HF/cc-pVDZ H2O computation |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
Test FNO-DF-CCSD(T) energy |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
UHF gradient for a one-electron system (no beta electrons). |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
DFT Functional Smoke Test |
|
CASSCF/6-31G** energy point |
|
routing check on lccd, lccsd, cepa(0). |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
Extrapolated water energies |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
6-31G H2O Test FCI Energy Point |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
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. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
incremental Cholesky filtered SCF |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
check distributed driver is correctly passing function kwargs |
|
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. |
|
Tests RHF CCSD(T)gradients |
|
Single point energies of multiple excited states with EOM-CCSD |
|
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. |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
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. |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Water-Argon complex with ECP present; check of UHF Hessian |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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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. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
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. |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Various gradients for a strained helium dimer and water molecule |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. |
|
DSD-PBEP86 S22 Ammonia test |
|
OMP2 cc-pVDZ energy for the NO radical |
|
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. |
|
Compute the dipole polarizability for water with custom basis set. |
|
Test if the the guess read in the same basis converges. |
|
SCF level shift on a UHF computation |
|
Convergence of many-body gradients of different BSSE schemes |
|
OMP3 cc-pVDZ energy for the H2O molecule |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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check nonphysical masses possible |
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SCF level shift on a CUHF computation |
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Analytic SVWN frequencies, compared to finite difference values |
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RHF Density Matrix based-Integral Screening Test for water |
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Omega optimization for LRC functional wB97 on water |
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MBIS calculation on OH- (Expanded Arrays) |
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Tests the Psi4 SF-SAPT code |
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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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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Tests analytic CC2 gradients |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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MP2.5 cc-pVDZ gradient for the NO radical |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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FSAPT with external charge on dimer |
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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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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Extrapolated water energies - density-fitted version |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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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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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Computation of VMFC-corrected HF dimer Hessian |
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Tests RHF CCSD(T)gradients |
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OMP2 cc-pVDZ gradient for the NO radical |
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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. |
|
6-31G H2O Test FCI Energy Point |
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td-camb3lyp with DiskDF and method/basis specification |
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Gradient regularized asymptotic correction (GRAC) test. |
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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. |
|
6-31G** H2O Test CISD Energy Point |
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Sample UHF/6-31G** CH2 computation |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
Tests SCF gradient in the presence of a dipole field |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Test G2 method for H2O |
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Similar to mints2, but using the BSE to specify the basis sets |
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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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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian 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. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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test FCIDUMP functionality for rhf/uhf |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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DF-CCSD(T) 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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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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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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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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Test SCF dipole derivatives against old Psi3 reference values |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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Test LDA stability analysis against QChem. |
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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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SCF/cc-pVDZ optimization example with frozen cartesian |
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SCF level shift on an RKS computation |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Example potential energy surface scan and CP-correction for Ne2 |
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Test FNO-QCISD(T) computation |
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Fractional occupation with symmetry |
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TD-HF test variable access |
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6-31G** H2O+ Test CISD Energy Point |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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Example of state-averaged CASSCF for the C2 molecule |
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DFT Functional Test |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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test scf castup with custom basis sets |
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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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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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Test individual integral objects for correctness. |
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DFT custom functional test |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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DF-MP2 frequency by difference of energies for H2O |
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Second-order SCF convergnece: Benzene |
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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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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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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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CASSCF/6-31G** energy point |
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Lithium test for coverage |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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MP2 cc-pVDZ gradient 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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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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6-31G** H2O Test CISD Energy Point |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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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Electrostatic potential and electric field evaluated on a grid around water. |
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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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All-electron MP2 6-31G** geometry optimization of water |
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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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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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DFT Functional Test |
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OMP2 cc-pVDZ energy for the NO molecule. |
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ADIIS test case, from 10.1063/1.3304922 |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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FSAPT with external charge on trimer |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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MP2 with a PBE0 reference computation |
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DFT Functional Test all values update for new BraggSlater radii |
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DF-MP2 frequency by difference of energies for H2O |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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many-body different levels of theory on each body of helium tetramer |
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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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MP2 cc-pVDZ gradient for the NO radical |
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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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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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td-uhf test on triplet states of methylene (rpa) |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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OMP2.5 cc-pVDZ gradient 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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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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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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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-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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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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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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MBIS calculation on H2O |
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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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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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6-31G** H2O+ Test CISD Energy Point |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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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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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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CCSD Response for H2O2 |
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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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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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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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MP3 cc-pVDZ gradient for the H2O molecule. |
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Water-Argon complex with ECP present; check of energies and forces. |
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RKS Linear Exchange Algorithm test for benzene |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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CASSCF/6-31G** energy point |
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mtd/basis syntax examples |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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DFT JK on-disk test |
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RHF orbitals and density for water. |
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Extrapolated energies with delta correction |
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CASSCF/6-31G** energy point |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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Single point energies of multiple excited states with EOM-CCSD |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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Check that basis sets can be input with explicit angular momentum format |
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MBIS calculation on OH radical |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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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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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 vs. finite difference DF-SCF frequency test for water. |
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DF-CCSD(T) cc-pVDZ energy for the NH 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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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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A general test of the MintsHelper function |
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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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check that methods can act on single atom |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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Various extrapolated optimization methods for the H2 molecule |
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LCCD cc-pVDZ gradient for the NO radical |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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td-camb3lyp with DiskDF and method/basis specification |
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OMP2 cc-pVDZ energy for the NO molecule. |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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CASSCF/6-31G** energy point |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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optimization with method defined via cbs |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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force occupations in scf |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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EDIIS test case from 10.1063/1.1470195 |
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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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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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6-31G H2O Test for coverage |
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comparison of DF-MP2 and DLPNO-MP2 |
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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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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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MBIS calculation on NaCl |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Various basis set extrapolation tests |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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SCF/sto-3g optimization with a hessian every step |
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The multiple guesses for DCT amplitudes for ODC-12. |
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MOM excitation from LUMO HOMO+3 |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Generation of NBO file |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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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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MBIS calculation on ZnO |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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SCF STO-3G finite-difference tests |
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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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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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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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File retention, docc, socc, and bond distances specified explicitly. |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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check all variety of options parsing |
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Extrapolated water energies - conventional integrals version |
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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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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 fnocc with linear dependencies |
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Test method/basis with disk_df |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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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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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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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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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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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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sapt0 of charged system in ECP basis set |
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6-31G** H2O+ Test CISD Energy Point |
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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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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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Test computing values of basis functions (puream and non-puream) at points |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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Tests RHF/ROHF/UHF SCF gradients |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. |
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check SP basis Fortran exponent parsing |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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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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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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MBIS calculation on H2O |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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6-31G H2O Test FCI Energy Point |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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SCF level shift on an ROHF computation |
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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-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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apply linear fragmentation algorithm to a water cluster |
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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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Superficial test of PubChem interface |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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RASCI/6-31G** H2O Energy Point |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Tests OMP2 gradient in the presence of a dipole field |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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Extrapolated water energies |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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SCF DZ allene geometry optimzation, with Cartesian input |
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Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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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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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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Test SAD SCF guesses on noble gas atom |
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apply linear fragmentation algorithm to a water cluster |
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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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External potential calculation with one Ghost atom and one point charge at the same position. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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Spin-restricted DC-06 counterpart of dct1. |
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Optimize H2O HF/cc-pVDZ |
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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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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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td-wb97x singlet excitation energies of methylene (tda) |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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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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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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Test FNO-DF-CCSD(T) energy |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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SAPT0 with S^inf exch-disp20 |
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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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OMP2.5 cc-pVDZ energy 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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Cholesky filter a complete basis |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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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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Transition-state optimizations of HOOH to both torsional transition states. |
