Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation

Abstract

The calculation of local polarizabilities in the uncoupled Hartree-Fock approximation is investigated. The importance of using localized orbitals for larger molecules such as urea and formamide has been pointed out, but for a small molecule like water there was no benefit by localizing the orbitals. For urea and formamide the polarizabilities on the carbon atom increased drastically and the polarizabilities were partially moved from the outer part of the molecules to the inner regions. It is argued that the localized description of the orbitals gives a more realistic description of the systems. This would mean that the polarization effects would decrease for these molecules when studying intermolecular interactions compared to the use of canonical Hartree-Fock orbitals.