Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
Explicitly correlated electrons in molecules
One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …
[書籍][B] The theory of intermolecular forces
A Stone - 2013 - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
Theory and application of explicitly correlated Gaussians
The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …
functions is one of the most powerful approaches currently used for calculating the …
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
Recently, three of us have proposed a method [Phys. Rev. Lett. 91, 33201 (2003)] for an
accurate calculation of the dispersion energy utilizing frequency-dependent density …
accurate calculation of the dispersion energy utilizing frequency-dependent density …
Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium
The adiabatic, relativistic, and quantum electrodynamics (QED) contributions to the pair
potential of helium were computed, fitted separately, and applied, together with the …
potential of helium were computed, fitted separately, and applied, together with the …
State of the art and challenges of the ab initio theory of intermolecular interactions
G Chałasiński, MM Szczȩśniak - Chemical reviews, 2000 - ACS Publications
The past decade has seen explosive growth in experimental and theoretical studies of van
der Waals interactions. Considerable progress has been achieved toward understanding …
der Waals interactions. Considerable progress has been achieved toward understanding …
Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through …
The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed
using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets …
using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets …
Dispersion energy from density-functional theory description of monomers
A method is proposed for calculations of dispersion energy at finite intermonomer
separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density …
separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density …
Ground state potential energy curves for and A coupled-cluster study
SM Cybulski, RR Toczyłowski - The Journal of Chemical Physics, 1999 - pubs.aip.org
Potential energy curves for three homonuclear (He 2, Ne 2, Ar 2) and three heteronuclear
(He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using …
(He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using …