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

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

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if B is 1s22s22p1, what is Li?

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Comments:
: 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

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