Parameterized effective potential for excited states and its application to the calculation of transition dipole moments

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 $V_{xc}$, have been discussed. In particular, one of the techniques for constructing a new class of $V_{xc}$, which is a functional of the external potential (electron–nucleus interaction) in contrast to traditional approaches, in which $V_{xc}$ explicitly or implicitly depends on the electron density, have been presented on the basis of the $V_{xc}$ 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.