Open AccessENERGY DERIVATIVES FOR CONFIGURATION INTERACTION WAVEFUNCTIONS
Author(s) -
M. Dupuis
Publication year - 1980
Language(s) - English
Resource type - Reports
DOI - 10.2172/1076515
Subject(s) - formalism (music) , wave function , configuration interaction , atomic orbital , hartree–fock method , full configuration interaction , molecular orbital , physics , quantum mechanics , mathematical physics , quantum electrodynamics , computational chemistry , chemistry , molecule , art , musical , visual arts , electron
Equations providing the first and second derivatives of a configuration interaction (CI) energy with respect to an external parameter are provided. We assume no restriction on the form of the CI expansion built from molecular orbitals obtained in a multiconfiguration Hartree-Fock (MCHF) calculation. Also the coupled perturbed multi-configuration Hartree-Fock formalism is presented for a general MCHF wavefunction and provides the first order and second order changes of the molecular orbital expansion coefficients with respect to an external parameter