Affordable Access

Publisher Website

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
71
Issue
1
Identifiers
DOI: 10.1016/0301-0104(82)87004-3

Abstract

Abstract The model of the full optimized reaction space describes the electronic structure of a molecule in terms of the best wave-function that can be obtained as a superposition of all those configurations which are generate possible occupancies and couplings from a “formal minimal basis” of valence, orbitals on the constituent atoms. These configurations span a “full reaction space”, and MC SCF optimization of the orbitals in terms of an extended set of quantitative basis orbitals determines the full optimized reaction space (FORS). Basic justifications, methodological specifics and sample applications are discussed.

There are no comments yet on this publication. Be the first to share your thoughts.