期刊
MOLECULAR PHYSICS
卷 113, 期 2, 页码 184-215出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2014.952696
关键词
quantum chemistry; electron correlation; electronic structure theory; Q-Chem; computational modelling; software; density functional theory
资金
- National Institutes of Health [2R44GM073408, 2R44GM069255, 1R43GM086987, 2R44GM076847, 2R44GM081928, 2R44GM084555, 1R43GM096678]
- Department of Energy [DE-SC0011297]
- National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0011297] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1361178] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1300603] Funding Source: National Science Foundation
- National Research Foundation of Korea [10Z20130011056] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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