Input File Description
cookbook/rohf-orb-rot Test if DGAS’s orbital rotation code matches expected values. The first two calculations compute the X (symm A’‘) and A (symm A’) states of HO2 in Cs by restricting the occupations of the two states. The second two calculations compute the X and A states of HO2 in C1. Computation of the A state requires a rotation of the HOMO and SOMO by 90 degrees (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.