Density functional theory with London dispersion corrections
S Grimme - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are
reviewed. The focus is on computationally efficient methods for large systems that do not …
reviewed. The focus is on computationally efficient methods for large systems that do not …
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
R Peverati, DG Truhlar - Philosophical Transactions of …, 2014 - royalsocietypublishing.org
Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …
mechanical electronic structure theory, but in practice we have to rely on approximate …
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
S Grimme, C Bannwarth… - Journal of chemical theory …, 2017 - ACS Publications
We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
[HTML][HTML] Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled …
In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Exploring the accuracy limits of local pair natural orbital coupled-cluster theory
DG Liakos, M Sparta, MK Kesharwani… - Journal of chemical …, 2015 - ACS Publications
The domain based local pair natural orbital coupled cluster method with single-, double-,
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …
Effect of the damping function in dispersion corrected density functional theory
It is shown by an extensive benchmark on molecular energy data that the mathematical form
of the damping function in DFT‐D methods has only a minor impact on the quality of the …
of the damping function in DFT‐D methods has only a minor impact on the quality of the …
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …
the new GMTKN30 database for general main group thermochemistry, kinetics and …
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …
We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
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 …