Premium
One‐electron properties of molecules calculated using second‐order multireference perturbation theory
Author(s) -
Kozlowski P. M.,
Davidson E. R.
Publication year - 1995
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/qua.560530203
Subject(s) - perturbation theory (quantum mechanics) , electron , atomic physics , physics , multireference configuration interaction , computational chemistry , molecule , quantum mechanics , chemistry , configuration interaction
A new form of second‐order multireference perturbation theory coupled with finite‐field perturbation theory is applied to evaluate some one‐electron molecular properties. Several possible definitions of the zeroth‐order Hamiltonian are considered and results tested against bench‐mark full CI calculations. © 1995 John Wiley & Sons, Inc.