Document Detail


Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements.
MedLine Citation:
PMID:  24078462     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Auxiliary basis functions for second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2) are developed for first-, second-, and third-row elements, which are suitable for Pople-type 6-31G** and 6-311G** basis sets. Atomic-centered Gaussian functions up to the g-type function are used for auxiliary basis functions to obtain higher accuracy for molecules with the accurate description of bonding properties. The performance of the developed auxiliary basis functions were tested and evaluated for 114 small and 23 large molecules. The developed auxiliary basis functions show much smaller energy differences between MP2 and RI-MP2 than other auxiliary basis functions used for 6-31G** and 6-311G** basis sets with similar computational costs. © 2013 Wiley Periodicals, Inc.
Authors:
Masato Tanaka; Michio Katouda; Shigeru Nagase
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  34     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2013 Nov 
Date Detail:
Created Date:  2013-09-30     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  2568-75     Citation Subset:  IM    
Copyright Information:
Copyright © 2013 Wiley Periodicals, Inc.
Affiliation:
Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan.
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