Virtual Orbitals in Hartree-Fock Theory
Sigeru HuzinagaDepartment of Chemistry, The University of Alberta, Edmonton, Alberta, CanadaCatalina ArnauDepartment of Chemistry, The University of Alberta, Edmonton, Alberta, Canada
1970en
ABI
Abstract
An arbitrariness of virtual orbitals in the Hartree-Fock theory is discussed, and it is explicitly demonstrated that the energy spectrum of the virtual orbitals can be manipulated so that the convergence property may be improved in the perturbation theory and the configuration interaction calculation based on the Hartree-Fock equation.
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