Posted by Valerij Gurin on March 17, 2005 at 15:15:20:
RASSI (after RASSCF and CASPT2) results in values of transition dipole moments (TDM), sign of which appears to be arbitrary. The same runs, of course, repeat the sign, but some slight variation of SEWARD inputs can change + to - or vise versa. That looks like that an orientation of a molecule (keeping the point group symmetry, of course) can be arbitrary in some intermediate procedures. Can be it fixed to give CORRECT signes for TDM?
Regards,
Valerij