Abstract

A method is suggested to take into account the orthogonality constraints and to calculate the energy of excited states (ESs). It allows us to reduce a constrained minimization to an unconstrained one. Both general theory and single-determinant approximation have been considered in detail. Generalized Hartree-Fock equations for ES molecular orbitals were obtained. The method enabled us to carry out a basis set correction to a given ES and to construct the optimal zeroth-approximation for the Møller-Plesset perturbation theory of ES energy.

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