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

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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 (Epv) of the glycine zwitterion. The calculated Epv values have suggested that (1) the minimal basis sets and split-valence basis sets give qualitatively the same variation in Epv for the conformational change, (2) the magnitude of the SOC-SCF Epv is several times as large as that of the sum-over-state perturbation theory (SOS-PT) Epv and (3) the inclusion of one-center terms both of one-and two-electron spin-orbit interactions is sufficient to estimate the Epv value quantitatively.

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