Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

Document Type

Article

Abstract

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Department(s)

Chemistry

Publication Title

Molecular Physics

Volume

113

Issue

2

First Page

184

Last Page

215

Publication Date

1-1-2015

DOI

10.1080/00268976.2014.952696

ISSN

00268976

E-ISSN

13623028

Comments

The first ten authors and Bethel author, Rollin King, are listed in this record. See full list of authors at Molecular Physics, 2015, Volume 113, Issue 2, 184-215. https://doi.org/10.1080/00268976.2014.952696

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