Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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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 Moller-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 Cr-2 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.
Publisher
TAYLOR FRANCIS LTD
Issue Date
2015-01
Language
English
Article Type
Article
Keywords

DENSITY-FUNCTIONAL THEORY; MATRIX RENORMALIZATION-GROUP; SPIN-COUPLING-CONSTANTS; ELECTRONIC-STRUCTURE CALCULATIONS; PLESSET PERTURBATION-THEORY; EXCITATION-ENERGY TRANSFER; FRAGMENT POTENTIAL METHOD; NUCLEAR-MAGNETIC-RESONANCE; CONTINUUM SOLVATION MODELS; BASIS-SET LIMIT

Citation

MOLECULAR PHYSICS, v.113, no.2, pp.184 - 215

ISSN
0026-8976
DOI
10.1080/00268976.2014.952696
URI
http://hdl.handle.net/10203/194559
Appears in Collection
CH-Journal Papers(저널논문)CBE-Journal Papers(저널논문)EEW-Journal Papers(저널논문)
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