London dispersion in molecular chemistry—reconsidering steric effects
JP Wagner, PR Schreiner - Angewandte Chemie International …, 2015 - Wiley Online Library
London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …
potential, has long been underappreciated in molecular chemistry as an important element …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
An overlap fitted chain of spheres exchange method
The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure,
approximates the exchange term by performing analytic integration with respect to the …
approximates the exchange term by performing analytic integration with respect to the …
A geometrical correction for the inter-and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
Comprehensive benchmark results for the domain based local pair natural orbital coupled cluster method (DLPNO-CCSD (T)) for closed-and open-shell systems
In this study we examine the accuracy of domain-based local pair natural orbital coupled
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
A production level implementation of the closed-shell local quadratic configuration
interaction and coupled cluster methods with single and double excitations (QCISD and …
interaction and coupled cluster methods with single and double excitations (QCISD and …
Is it possible to obtain coupled cluster quality energies at near density functional theory cost? Domain-based local pair natural orbital coupled cluster vs modern …
The recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework
The local coupled cluster method DLPNO-CCSD (T) allows calculations on systems
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …