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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics (2015)
  • Yihan Shao, University of California, Berkeley
  • Zhengting Gan, Oak Ridge National Laboratory
  • Evgeny Epifanovsky, University of Southern California
  • Michael Wormit
  • Joerg Kussmann
  • Adrian W. Lange, Ohio State University
  • Andrew Behn
  • Jia Deng
  • Xintian Feng, University of Southern California
  • Debashree Ghosh, Council of Scientific and Industrial Research
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.
Keywords
  • quantum chemistry,
  • software,
  • electronic structure theory,
  • density functional theory,
  • electron correlation,
  • computational modelling,
  • Q-Chem
Publication Date
January 1, 2015
DOI
10.1080/00268976.2014.952696
Citation Information
Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Michael Wormit, et al.. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package" Molecular Physics Vol. 113 Iss. 2 (2015) p. 184 - 215 ISSN: 0026-8976
Available at: http://works.bepress.com/anthony-dutoi/11/