SAPT codes for calculations of intermolecular interaction energies

Ab Initio Extended Hartree–Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms

(2020) Javier Garcia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A statistically guided grid generation method and its application to intermolecular potential energy surfaces

(2020) Michael P. Metz et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces

(2020) Michael P. Metz et al.   Journal of Chemical Theory and Computation

Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions

(2019) Muhammad Shahbaz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Classical Pauli repulsion: An anisotropic, atomic multipole model

(2019) Joshua A. Rackers et al.   JOURNAL OF CHEMICAL PHYSICS

Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation

(2019) Jonathan M. Waldrop et al.   JOURNAL OF CHEMICAL PHYSICS

ZMP-SAPT: DFT-SAPT using ab initio densities

(2019) A. Daniel Boese et al.   JOURNAL OF CHEMICAL PHYSICS

AMOEBA+ Classical Potential for Modeling Molecular Interactions

(2019) Chengwen Liu et al.   Journal of Chemical Theory and Computation

Dispersion Energy from Local Polarizability Density

(2019) Muhammad Shahbaz et al.   PHYSICAL REVIEW LETTERS

Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

(2019) Monika Kodrycka et al.   Journal of Chemical Theory and Computation

Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers

(2019) Michał Hapka et al.   Journal of Chemical Theory and Computation

Recent developments in symmetry‐adapted perturbation theory

(2019) Konrad Patkowski   Wiley Interdisciplinary Reviews-Computational Molecular Science

Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System

(2019) Tibor Győri et al.   Journal of Chemical Theory and Computation

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

First-order symmetry-adapted perturbation theory for multiplet splittings

(2018) Konrad Patkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

(2018) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

(2018) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods

(2018) Andreas Heßelmann   Journal of Chemical Theory and Computation

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

(2018) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Ab initio design of light absorption through silver atomic cluster decoration of TiO2

(2018) María Pilar de Lara-Castells et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intermolecular dispersion energies from coupled exact-exchange Kohn-Sham excitation energies and vectors

(2018) Andreas Heßelmann et al.   Computational and Theoretical Chemistry

A physically grounded damped dispersion model with particle mesh Ewald summation

(2018) Joshua A. Rackers et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 Approach

(2018) Michał Przybytek   Journal of Chemical Theory and Computation

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

(2018) María Pilar de Lara-Castells et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?

(2018) Muhammad Shahbaz et al.   PHYSICAL REVIEW LETTERS

Second-Order Dispersion Energy Based on Multireference Description of Monomers

(2018) Michał Hapka et al.   Journal of Chemical Theory and Computation

Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes

(2018) María Pilar de Lara-Castells et al.   MOLECULAR PHYSICS

The nature of three-body interactions in DFT: Exchange and polarization effects

(2017) Michał Hapka et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation

(2017) Christof Holzer et al.   JOURNAL OF CHEMICAL PHYSICS

Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

(2017) Zhifeng Jing et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Estimating and modeling charge transfer from the SAPT induction energy

(2017) Shi Deng et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-Principles Interaction Analysis Assessment of the Manganese Cation in the Catalytic Activity of Glycosyltransferases

(2017) Vladimir Sladek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

(2016) Jesse G. McDaniel et al.   Annual Review of Physical Chemistry

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

(2016) Jérôme F. Gonthier et al.   JOURNAL OF CHEMICAL PHYSICS

Blind test of density-functional-based methods on intermolecular interaction energies

(2016) DeCarlos E. Taylor et al.   JOURNAL OF CHEMICAL PHYSICS

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic Generation of Intermolecular Potential Energy Surfaces

(2016) Michael P. Metz et al.   Journal of Chemical Theory and Computation

Challenging Dogmas: Hydrogen Bond Revisited

(2016) Maxim Tafipolsky   JOURNAL OF PHYSICAL CHEMISTRY A

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

On the importance of full-dimensionality in low-energy molecular scattering calculations

(2016) Alexandre Faure et al.   Scientific Reports

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

(2015) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory

(2015) Yuanhang Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

(2015) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Ab Initio Water Pair Potential with Flexible Monomers

(2015) Piotr Jankowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Quantum dynamics of CO–H2 in full dimensionality

(2015) Benhui Yang et al.   Nature Communications

Determination of Structure and Properties of Molecular Crystals from First Principles

(2014) Krzysztof Szalewicz   ACCOUNTS OF CHEMICAL RESEARCH

Is Electrostatics Sufficient to Describe Hydrogen-Bonding Interactions?

(2014) Johannes Hoja et al.   CHEMISTRY-A EUROPEAN JOURNAL

Localized overlap algorithm for unexpanded dispersion energies

(2014) Fazle Rob et al.   JOURNAL OF CHEMICAL PHYSICS

Predictions for water clusters from a first-principles two- and three-body force field

(2014) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

(2014) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

(2014) Andreas Heßelmann et al.   JOURNAL OF CHEMICAL PHYSICS

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

(2014) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory

(2014) Michał Hapka et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition

(2014) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Global ab Initio Potential Energy Surface for the O2(3Σg –) + N2(1Σg +) Interaction. Applications to the Collisional, Spectroscopic, and Thermodynamic Properties of the Complex

(2014) Massimiliano Bartolomei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

(2014) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach

(2014) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage

(2014) Michael J. Deible et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Asymptotic dispersion energies from distributed polarizabilities

(2013) Fazle Rob et al.   CHEMICAL PHYSICS LETTERS

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

(2013) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

How well can polarization models of pairwise nonadditive forces describe liquid water?

(2013) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

A comprehensive experimental and theoretical study of H2−CO spectra

(2013) Piotr Jankowski et al.   JOURNAL OF CHEMICAL PHYSICS

On asymptotic behavior of density functional theory

(2013) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

(2013) Alston J. Misquitta   Journal of Chemical Theory and Computation

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

(2013) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation

(2013) Rainer Schäffer et al.   MOLECULAR PHYSICS

Distributed molecular polarisabilities and asymptotic intermolecular interaction energies†

(2013) Fazle Rob et al.   MOLECULAR PHYSICS

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

(2013) Georg Jansen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes

(2012) Michał Hapka et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

(2012) Rafał Podeszwa et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions

(2012) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory

(2012) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

(2012) Ka Un Lao et al.   Journal of Physical Chemistry Letters

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

(2012) John M. Herbert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory Untangles the High-Resolution Infrared Spectrum of the ortho-H2-CO van der Waals Complex

(2012) P. Jankowski et al.   SCIENCE

Intermolecular exchange-induction energies without overlap expansion

(2012) Rainer Schäffer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

(2010) Tim S. Totton et al.   Journal of Chemical Theory and Computation

Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2O2, N2N2 and O2N2

(2010) Massimiliano Bartolomei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicitly-correlated Gaussian geminals in electronic structure calculations

(2010) Krzysztof Szalewicz et al.   MOLECULAR PHYSICS

Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory

(2010) Konrad Patkowski et al.   THEORETICAL CHEMISTRY ACCOUNTS

Towards the complete understanding of water by a first-principles computational approach

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Third-order dispersion energy from response functions

(2009) Katarzyna Pernal et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy surfaces for NH(Σ3−)–NH(Σ3−) with analytical long range

(2009) Liesbeth M. C. Janssen et al.   JOURNAL OF CHEMICAL PHYSICS

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

(2009) Tatiana Korona   Journal of Chemical Theory and Computation

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

(2009) Rafał Podeszwa et al.   Journal of Physical Chemistry Letters

Interplay between theory and experiment in investigations of molecules embedded in superfluid helium nanodroplets†

(2008) Krzysztof Szalewicz   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   JOURNAL OF CHEMICAL PHYSICS

Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

(2008) Tatiana Korona et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

(2008) Piotr S. Żuchowski et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS