RASSI-SO

Posted by boris Le Guennic on September 22, 2008 at 16:12:06:

Dear all,

I have a problem with RASSI-SO calculations in Molcas7. In the output file, the relative spin-free eigenvalues do not appear. I would like to know how to do to
make it right by the program.

This is what I see in the output file :
*********************************************************************
*
* Spin-free section
*
*
*********************************************************************

SPIN-FREE ENERGIES:
(Shifted by EVAC (a.u.) = -9000.0)

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

*********************************************************************
*
* Spin-orbit section
*
*
*********************************************************************

Thanks very much.

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Comments:
: Dear all, : I have a problem with RASSI-SO calculations in Molcas7. In the output file, the relative spin-free eigenvalues do not appear. I would like to know how to do to : make it right by the program. : This is what I see in the output file : : ********************************************************************* : * : * Spin-free section : * : * : ********************************************************************* : SPIN-FREE ENERGIES: : (Shifted by EVAC (a.u.) = -9000.0) : SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) : : ********************************************************************* : * : * Spin-orbit section : * : * : ********************************************************************* : Thanks very much.

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