Abstract: Using Foster-Boys localization criterion, the problem of localization of molecular orbitals in EHMO method is investigated. We have proposed an approximate approach for calculating two-center orbital integrals of dipole moment. The EHMO localized molecular orbitals obtained in terms of the approximate approach are very close to the accurate ones and qualitatively agree with the results obtained by using ab initio STO-3G method.

Key words: EHMO orbital localization, Foster-Boys criterion, Approximate calculation of dipole moment integrals