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

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations

(2013) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Component Analysis of π Interactions

(2012) C. David Sherrill   ACCOUNTS OF CHEMICAL RESEARCH

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

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

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

(2012) Kevin E. Riley 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

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

(2011) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

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

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP

(2011) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Psi4: an open-source ab initio electronic structure program

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

Wavefunction methods for noncovalent interactions

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

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Twenty-five years of Sanibel symposia: A brief historic and scientific survey

(2010) Per-Olov Löwdin   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

(2010) Rafał Podeszwa   JOURNAL OF CHEMICAL PHYSICS

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 consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte et al.   Journal of Chemical Theory and Computation

Accurately Characterizing the π−π Interaction Energies of Indole−Benzene Complexes

(2010) Yue Geng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS