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A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach.

Authors
  • Borini, Stefano
  • Maynau, Daniel
  • Evangelisti, Stefano
Type
Published Article
Journal
Journal of computational chemistry
Publication Date
Jul 30, 2005
Volume
26
Issue
10
Pages
1042–1051
Identifiers
PMID: 15898110
Source
Medline
License
Unknown

Abstract

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 C13 polyenal molecule.

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