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SAPT codes for calculations of intermolecular interaction energies

https://doi.org/10.1063/5.0005093
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Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
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Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimer
inferredcites →https://doi.org/10.1063/1.474795openalex-snapshot
Pair potential for water from symmetry-adapted perturbation theory
inferredcites →https://doi.org/10.1063/1.475325openalex-snapshot
Erratum: Symmetry-adapted perturbation theory of nonadditive three-body interactions in van der Waals molecules. I. General theory [J. Chem. Phys. 103 , 8058 (1995)]
inferredcites →https://doi.org/10.1063/1.475347openalex-snapshot
Ab initio potential energy surface and infrared spectra of H2-CO and D2-CO van der Waals complexes
inferredcites →https://doi.org/10.1063/1.4758455openalex-snapshot
Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes
inferredcites →https://doi.org/10.1063/1.475885openalex-snapshot
Symmetry-adapted perturbation theory of three-body nonadditivity in the Ar2HF trimer
inferredcites →https://doi.org/10.1063/1.476376openalex-snapshot
An efficient way to include connected quadruple contributions into the coupled cluster method
inferredcites →https://doi.org/10.1063/1.4773581openalex-snapshot
An efficient and near linear scaling pair natural orbital based local coupled cluster method
inferredcites →https://doi.org/10.1063/1.4773821openalex-snapshot
How well can polarization models of pairwise nonadditive forces describe liquid water?
inferredcites →https://doi.org/10.1063/1.477711openalex-snapshot
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1063/1.478760openalex-snapshot
Accurate intermolecular ground state potential of the Ar–N2 complex
inferredcites →https://doi.org/10.1063/1.479108openalex-snapshot
Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
inferredcites →https://doi.org/10.1063/1.4791712openalex-snapshot
A comprehensive experimental and theoretical study of H2−CO spectra
inferredcites →https://doi.org/10.1063/1.480567openalex-snapshot
Perturbation theory of three-body exchange nonadditivity and application to helium trimer
inferredcites →https://doi.org/10.1063/1.481120openalex-snapshot
Spectra of Ar–CO2 from ab initio potential energy surfaces
inferredcites →https://doi.org/10.1063/1.4811833openalex-snapshot
On asymptotic behavior of density functional theory
inferredcites →https://doi.org/10.1063/1.4813523openalex-snapshot
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
inferredcites →https://doi.org/10.1063/1.4821834openalex-snapshot
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
inferredcites →https://doi.org/10.1063/1.4827297openalex-snapshot
Linear-scaling symmetry-adapted perturbation theory with scaled dispersion
inferredcites →https://doi.org/10.1063/1.4862644openalex-snapshot
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
inferredcites →https://doi.org/10.1063/1.4867135openalex-snapshot
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
inferredcites →https://doi.org/10.1063/1.4867969openalex-snapshot
Localized overlap algorithm for unexpanded dispersion energies
inferredcites →https://doi.org/10.1063/1.4870418openalex-snapshot
Erratum: “On asymptotic behavior of density functional theory” [J. Chem. Phys. 139, 024104 (2013)]
inferredcites →https://doi.org/10.1063/1.4875097openalex-snapshot
Predictions for water clusters from a first-principles two- and three-body force field
inferredcites →https://doi.org/10.1063/1.4889855openalex-snapshot
Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
inferredcites →https://doi.org/10.1063/1.4893990openalex-snapshot
Intermolecular symmetry-adapted perturbation theory study of large organic complexes
inferredcites →https://doi.org/10.1063/1.4896608openalex-snapshot
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
inferredcites →https://doi.org/10.1063/1.4927304openalex-snapshot
Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory
inferredcites →https://doi.org/10.1063/1.4927575openalex-snapshot
Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding
inferredcites →https://doi.org/10.1063/1.4940734openalex-snapshot
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
inferredcites →https://doi.org/10.1063/1.4961095openalex-snapshot
Blind test of density-functional-based methods on intermolecular interaction energies
inferredcites →https://doi.org/10.1063/1.4963385openalex-snapshot
Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps
inferredcites →https://doi.org/10.1063/1.4985921openalex-snapshot
Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field
inferredcites →https://doi.org/10.1063/1.4986291openalex-snapshot
The nature of three-body interactions in DFT: Exchange and polarization effects
inferredcites →https://doi.org/10.1063/1.5007929openalex-snapshot
Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation
inferredcites →https://doi.org/10.1063/1.5009502openalex-snapshot
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
inferredcites →https://doi.org/10.1063/1.5020426openalex-snapshot
Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer
inferredcites →https://doi.org/10.1063/1.5021891openalex-snapshot
First-order symmetry-adapted perturbation theory for multiplet splittings
inferredcites →https://doi.org/10.1063/1.5030434openalex-snapshot
A physically grounded damped dispersion model with particle mesh Ewald summation
inferredcites →https://doi.org/10.1063/1.5081060openalex-snapshot
Classical Pauli repulsion: An anisotropic, atomic multipole model
inferredcites →https://doi.org/10.1063/1.5086079openalex-snapshot
Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation
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