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The spin–orbit coupling SCF (SOC-SCF) wavefunction was obtained on the basis of Breit–Pauli Hamiltonian and generalized spin-orbitals and was used to calculate the parity-violating energy, E pv , of chiral molecules. For the twisted HOOH molecule, the magnitude of SOC-SCF E pv is comparable with those of RPA, MC-LR, and DHF methods, and 2 or 3 times as large as that calculated by sum-over-state...
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