期刊
CHEMICAL PHYSICS LETTERS
卷 545, 期 -, 页码 138-143出版社
ELSEVIER
DOI: 10.1016/j.cplett.2012.07.028
关键词
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资金
- Fund for Scientific Research-Flanders (FWO)
- Research Board of Ghent University (BOF)
- BELSPO [IAP/6/27]
- European Research Council under the European Community [240483]
- Natural Sciences and Engineering Research Council of Canada
- Canada Research Chairs
Chemical interpretation and empirical modeling of partial charges requires a robust partitioning scheme to derive these charges from the molecular electronic density. The degree of undesirable conformational sensitivity is assessed for three iterative stockholder partitioning schemes: Hirshfeld-I (HI), Iterative Stockholder Analysis (ISA) and a new Gaussian ISA variant (GISA). GISA has fewer degrees of freedom than ISA and enforces monotonically decaying pro-atoms. These improvements accelerate the converge of GISA as compared to ISA. However, the conformational sensitivity of the charges does not decrease and is still large compared to HI. (C) 2012 Elsevier B.V. All rights reserved.
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