期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 26, 期 10, 页码 1042-1051出版社
WILEY
DOI: 10.1002/jcc.20236
关键词
local orbitals; CAS-SCF polyenals; ab initio
A technique to reduce the computational effort in calculating ab initio energies using a localized orbitals approach is presented. By exploiting freeze strategy at the self-consistent field (SCF) level and a cut of the unneeded atomic orbitals, it is possible to perform a localized complete active space (CAS-SCF) calculation on a reduced system. This will open the possibility to perform ab initio treatments on very large molecular systems, provided that the chemically important phenomena happen in a localized zone of the molecule. Two test cases are discussed, to illustrate the performance of the method: the cis-trans interconversion curves for the (7Z)-13 ammoniotridec-7-enoate, which demonstrates the ability of the method to reproduce the interactions between charged groups; and the cisoid-transoid energy barrier for the aldehydic group in the C-13 polyenal molecule. (c) 2005 Wiley Periodicals, Inc.
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