Nonrelativistic configuration interaction calculations for the ground state of the vanadium atom

摘要

A new scheme for constructingL2,Lz,S2,Szeigenfunctions within the Hartreendash;Fock interacting subspace has been used to generate a firsthyphen;order configurationhyphen;interaction wavefunction for the ground4Fstate of the vanadium atom in the nonrelativistic approximation. The basis set consisted of 62 Slaterhyphen;type orbitals, withlup to 5, transformed to Hartreendash;Fock orbitals in the rsquo;rsquo;occupiedrsquo;rsquo; subspace and to pseudonatural orbitals in the rsquo;rsquo;virtualrsquo;rsquo; subspace. Approximately 70percnt; of the correlation energy was recovered with 500 configurations (1023 terms formed from 31thinsp;496 Slater determinants). The charge density, momentum density, xhyphen;ray scattering factor, and Compton profile were computed from both the CI and SCF wavefunctions.