Premium
Configuration interaction spaces with arbitrary restrictions on orbital occupancies
Author(s) -
Panin A. I.,
Simon K. V.
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)59:6<471::aid-qua4>3.0.co;2-v
Subject(s) - space (punctuation) , hamiltonian (control theory) , configuration space , configuration interaction , molecular orbital , hamiltonian matrix , matrix (chemical analysis) , theoretical physics , pure mathematics , physics , mathematics , chemistry , quantum mechanics , computer science , molecule , symmetric matrix , mathematical optimization , eigenvalues and eigenvectors , chromatography , operating system
Configuration interaction (CI) spaces obtained from the full CI space by imposing arbitrary restrictions on the occupancies of molecular orbital (MO) groups are studied. It is proved that such restricted spaces are in a certain sense “closed.” Namely, in the course of the Hamiltonian matrix construction the excitations out of the chosen restricted CI space may be easily replaced by the excitations within this space. © 1996 John Wiley & Sons, Inc.