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Molecular fragments and the hybrid basis
Author(s) -
Baxter Carol A.,
Cook David B.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:1<173::aid-qua19>3.0.co;2-g
Subject(s) - formalism (music) , ab initio , chemistry , molecule , computational chemistry , basis (linear algebra) , theoretical physics , molecular physics , physics , statistical physics , quantum mechanics , mathematics , geometry , art , musical , visual arts
Abstract A method of performing ab initio calculations of the electronic structure of fragments within a larger molecule is reported. The method uses the self‐consistent group formalism of McWeeny together with the systematic use of a hybrid atomic orbital basis. The mutual compatibility of these two ideas is stressed and results are given for model calculations on fragments in saturated hydrocarbon chains and rings. © 1996 John Wiley & Sons, Inc.