Posted by Steven on September 19, 2012 at 09:30:03:
In Reply to: RASSI problem 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
If you can provide a valid input to reproduce this, please submit a bug report.