PSI4 Project Logo

CFOUR_SPIN_FLIPΒΆ

Controls whether excitation energy calculations allow for a “spin flip” which changes the M_s quantum number. Such calculations have some advantages for biradicals and are currently implemented (together with gradients) for CIS and CIS(D) calculations. Options are OFF and ON.

Previous topic

CFOUR_SPHERICAL

Next topic

CFOUR_SPIN_ORBIT

This Page