Parameterized Effective Potential for Excited States and Its Application to the Calculation of Transition Dipole Moments

Abstract

A parameterized effective potential method that was proposed earlier for the ground state has been developed for excited states with symmetry of the ground state. Various approximations for determining exchange-correlation potentials Vxc, have been discussed. In particular, one of the techniques for constructing a new class of Vxc, which is a functional of the external potential (electron–nucleus interaction) in contrast to traditional approaches, in which Vxc explicitly or implicitly depends on the electron density, have been presented on the basis of the Vxc symmetry requirement. The possibilities of the method have been investigated using the example of calculating the electronic dipole moments of the transition of an НеН molecule with a single-determinant wave function. It has been shown that the proposed method for calculating the transition dipole moments can be considered as a compromise between accuracy and computational effort.