Calculation of the parity-violating energy by using the generalized spin-orbitals obtained by the SCF calculation including the spin-orbit coupling interaction

Abstract

The wavefunction was obtained by the SCF calculation in which the spin-orbit coupling (SOC) interaction was included variationally. This SOC-SCF wave function was used to calculate the parity-violating energy (E_pv) of the glycine zwitterion. The calculated E_pv values have suggested that (1) the minimal basis sets and split-valence basis sets give qualitatively the same variation in E_pv for the conformational change, (2) the magnitude of the SOC-SCF E_pv is several times as large as that of the sum-over-state perturbation theory (SOS-PT) E_pv and (3) the inclusion of one-center terms both of one-and two-electron spin-orbit interactions is sufficient to estimate the E_pv value quantitatively.