Q. Spin-Orbit interaction included in the SAC-CI states as the first-order perturbation.

 

A. The spin-orbit interaction can not be considered with the current program. The spin-orbit interaction can be included with the quasi-degenerate perturbation method for the SAC/SAC-CI wave functions. For further details, refer to our previous studies.

H. Nakatsuji, Y. Matsuzaki, and T. Yonezawa, J. Chem. Phys., 88(9), 5759-5769 (1988).

H. Nakatsuji and M. Ehara, J. Chem. Phys., 101(9), 7658-7671 (1994).