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Study of localized molecular orbitals using group theory methods and its approach to the many‐electron correlation problem. III. Orthogonal bonded functions
Author(s) -
Zhou Taijin
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140507
Subject(s) - atomic orbital , complete active space , molecular orbital , wave function , molecular orbital theory , group (periodic table) , slater type orbital , symmetry (geometry) , localized molecular orbitals , space (punctuation) , electron , quantum mechanics , electronic correlation , physics , computational chemistry , atomic physics , chemistry , mathematics , molecule , computer science , geometry , operating system
By using the group symmetrical localized molecular orbitals (SLMOs) as configuration‐generating orbitals (CGOs) of many‐electron wave functions, the symmetry adaptation of many‐electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space‐ and spin‐adapted antisymmetrized products, are introduced. The corresponding programs for the solutions of OBFs are developed. © 1993 John Wiley & Sons, Inc.