화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.8, 6743-6749, 1994
One-Electron Density-Matrices and Energy Gradients in the Random-Phase-Approximation
Energy gradients and effective one-electron density matrices corresponding to excitation energies calculated with the random phase approximation of the polarization propagator are derived. Combination of these results with second-order ground state energies yields final state total energies and their gradients. Geometry optimizations and evaluations of one-electron properties are performed for excited states of formaldehyde.