| cookbook/manual-fd-hess-energy |
SCF STO-3G finite-difference tests |
| 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. |
| cookbook/manual-fd-hess-grad |
SCF STO-3G finite-difference tests |
