Portal de Periódicos da CAPES

Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method

1997; Wiley; Volume: 61; Issue: 1 Linguagem: Inglês

10.1002/(sici)1097-461x(1997)61

1097-461X

Agnes Derecskei‐Kovacs, David E. Woon, Dennis S. Marynick,

Advanced Chemical Physics Studies

International Journal of Quantum ChemistryVolume 61, Issue 1 p. 67-76 Properties, Dynamics, and Electronic Structure of Atoms and Molecules Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method Agnes Derecskei-Kovacs, Corresponding Author Agnes Derecskei-Kovacs Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this authorDavid E. Woon, David E. Woon Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this authorDennis S. Marynick, Dennis S. Marynick Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this author Agnes Derecskei-Kovacs, Corresponding Author Agnes Derecskei-Kovacs Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this authorDavid E. Woon, David E. Woon Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this authorDennis S. Marynick, Dennis S. Marynick Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-0065Search for more papers by this author First published: 06 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1997)61:1 3.0.CO;2-2Citations: 13AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract A variation of the frozen-core potential (FCP) method is developed and implemented within the modified version of the method of partial retention of diatomic differential overlap (PRDDO/M). The explicit treatment of core electrons is replaced with a potential based on the actual core-valence integrals rather than upon an arbitrary model potential. The core-valence orthogonality requirement is replaced by an energy shift operator. PRDDO/M/FCP calculations exhibit good agreement with ab initio calculations with the same basis set, while reducing the computational cost significantly. © 1997 John Wiley & Sons, Inc. Citing Literature Volume61, Issue11997Pages 67-76 RelatedInformation