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

摘要

We extended the dynamic response theory in the Moller-Plesset perturbation theory (MPPT) based on the quasi-energy derivative (QED) method for closed-shell systems to that for open-shell systems. In this study we perform the calculations of frequency-dependent polarizabilities alpha(-omega; omega) for nondegenerate open-shell doubler systems (Li, Na, and K atoms and BeH, MgH, CaH, CN, and NH2 molecules) in the second-order Moller-Plesset perturbation theory (MP2) starting with time-dependent restricted open-shell Hartree-Fock (TDROHF) approximation. (C) 1997 John Wiley & Sons, Inc. [References: 43]