Generalized brillouin theorem for multiconfigurational SCF theories

作者：Bernard C. Levy, Gaston Berthier · 发表于：International Journal of Quantum Chemistry · 年份：1968 · DOI：10.1002/qua.560020210 · 被引用次数：328 · 研究领域：Electron Spin Resonance Studies、Molecular spectroscopy and chirality、Nonlinear Optical Materials Research

Abstract The matrix elements of the total Hamiltonian between a multiconfigurational SCF wave function and some well‐defined linear combinations of excited Slater determinants are equal to zero. By means of this generalized Brillouin theorem it is possible to estimate the improvements to be expected from a subsequent configuration‐interaction treatment. The expression of the effective potential for the orbitals can be also derived in the frame of a given multiconfigurational theory. As an example, the case of the CMC‐SCF method recently suggested [9] is examined.