Premium
On the use of perturbation theory corrections to numerically selected MRDCI calculations
Author(s) -
Ruttink P. J. A.,
Van Schaik M. M. M.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060203
Subject(s) - perturbation theory (quantum mechanics) , perturbation (astronomy) , physics , statistical physics , mathematics , quantum mechanics
If numerical configuration selection procedures are used in MRDCI calculations, the full MRDCI energy may be estimated by adding energy corrections obtained by perturbation theory. Accurate results may then be obtained by including all selected CF s in the zero‐order function instead of only the reference CF s.