Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory

摘要

The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions.This study presents a formulation of TRF-NOMO second-order Moller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian.Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules.We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.