期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 2, 期 2, 页码 242-253出版社
WILEY
DOI: 10.1002/wcms.82
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资金
- Deutsche Forschungsgemeinschaft [SPP1145]
- Collaborative Research Centre [SFB706]
- SimTech Cluster of Excellence at the University of Stuttgart
Molpro (available at ) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. (c) 2011 John Wiley & Sons, Ltd.
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