Search for dissertations about: "multiconfigurational second-order perturbation theory"

Found 1 swedish dissertation containing the words multiconfigurational second-order perturbation theory.

  1. 1. Multiconfigurational perturbation theory

    University dissertation from Lund

    Author : Kerstin Andersson; Karlstads universitet.; Karlstads universitet.; [1992]
    Keywords : Electron correlation; CASSCF; multiconfigurational second-order perturbation theory; CASPT2; ozone; C; N; O; F; Si; P; S; Cl; Ni; benzene; pyridine; pyrazine; pyrimidine; pyridazine; s-triazine; electric properties; excited states; spectroscopic data;

    Abstract : The aim of the thesis is to analyze a method which describes the electron correlation in atoms and molecules. The method is based on Rayleigh-Schrödinger perturbation theory with a partitioning of the Hamiltonian into a fairly simple zeroth-order operator and a perturbation operator. READ MORE