Posted by Eliseo Ruiz on April 06, 2012 at 09:35:19:

Dear All,

I am trying to perform a calculation of a mononuclear Tb(III) complex using RASSCF/RASSI approach. I did the four RASCSF calculations for the four spin states with 7,22,45,26 states, respectively. These calculations seem to properly finish. However, when I start the RASSI module to calculate after the g values with SINGLE_ANISO, I obtain wrong energy values in the Spin-free section:

SPIN-FREE ENERGIES:

(Shifted by EVAC (a.u.) = -1363393000.0)

SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1)

1 ****************** 0.000000 0.000

2 ****************** 0.015791 127.364

Thank you in advance, best wishes,

Eliseo

- Re: RASSI problem
**Steven***09:30:03 9/19/12*(0)