MOLECULAR FRAGMENTS AND THE HYBRID BASIS

Authors
BAXTER CA COOK DB
Citation
Ca. Baxter et Db. Cook, MOLECULAR FRAGMENTS AND THE HYBRID BASIS, International journal of quantum chemistry, 60(1), 1996, pp. 173-183
Citations number
12
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
60
Issue
1
Year of publication
1996
Pages
173 - 183
Database
ISI
SICI code
0020-7608(1996)60:1<173:MFATHB>2.0.ZU;2-B
Abstract
A method of performing ab initio calculations of the electronic struct ure of fragments within a larger molecule is reported. The method uses the self-consistent group formalism of McWeeny together with the syst ematic use of a hybrid atomic orbital basis. The mutual compatibility of these two ideas is stressed and results are given for model calcula tions on fragments in saturated hydrocarbon chains and rings. (C) 1996 John Wiley & Sons, Inc.