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 …

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 …

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 …

[HTML][HTML] Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled …

Y Guo, C Riplinger, U Becker, DG Liakos… - The Journal of …, 2018 - pubs.aip.org
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 …

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

L Goerigk, A Hansen, C Bauer, S Ehrlich… - Physical Chemistry …, 2017 - pubs.rsc.org
We present the GMTKN55 benchmark database for general main group thermochemistry,
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 …

Effect of the damping function in dispersion corrected density functional theory

S Grimme, S Ehrlich, L Goerigk - Journal of computational …, 2011 - Wiley Online Library
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 …

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

L Goerigk, S Grimme - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
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 …

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …

L Goerigk, S Grimme - Journal of chemical theory and …, 2011 - ACS Publications
We present an extended and improved version of our recently published database for
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 …

DG Liakos, F Neese - Journal of chemical theory and computation, 2015 - ACS Publications
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 …