A non-iterative method for calculating frequency-dependent polarizabilities is developed using time-dependent Hartrec-Fock theory. A simple procedure for selecting molecular orbitals and two-electron integrals in this method is proposed and shown to be effective in reducing computational effort.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces