CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES FOR OPEN-SHELL SYSTEMS AT THE 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY LEVEL BASED ON THE QUASI-ENERGY DERIVATIVE METHOD

Authors
KOBAYASHI T SASAGANE K YAMAGUCHI K
Citation
T. Kobayashi et al., CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES FOR OPEN-SHELL SYSTEMS AT THE 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY LEVEL BASED ON THE QUASI-ENERGY DERIVATIVE METHOD, International journal of quantum chemistry, 65(5), 1997, pp. 665-677
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
65
Issue
5
Year of publication
1997
Pages
665 - 677
Database
ISI
SICI code
0020-7608(1997)65:5<665:COFPFO>2.0.ZU;2-M
Abstract
We extended the dynamic response theory in the Moller-Plesset perturba tion theory (MPPT) based on the quasi-energy derivative (QED) method f or closed-shell systems to that for open-shell systems. In this study we perform the calculations of frequency-dependent polarizabilities al pha(-omega; omega) for nondegenerate open-shell doubler systems (Li, N a, and K atoms and BeH, MgH, CaH, CN, and NH2 molecules) in the second -order Moller-Plesset perturbation theory (MP2) starting with time-dep endent restricted open-shell Hartree-Fock (TDROHF) approximation. (C) 1997 John Wiley & Sons, Inc.