SOC in MOLCAS 7.0

Posted by Jesús González Vázquez on December 17, 2008 at 11:39:49:

Hi,

I'm trying to calculate the spin-orbit coupling with MOLCAS 7, I have no problems to obtain the spin-free and spin-orbit states but I am not able to obtain the spin-orbit coupling between them.

My RASSI input is:

&RASSI &END
NR OF JOBIPHS
2 5 5
1 2 3 4 5
1 2 3 4 5
EJOB
MEES
SPINORBIT
SOCOupling
1
End of Input

If I remove the part of SOCOupling, everything works fine, but with this input I have the next message:

The following input line was not understood:
SOCOUPLING
--- Stop Module: rassi at Wed Dec 17 11:31:01 2008 /rc= 97 ---

I was comparing in the online manual and I think I wrote the correct keyword. I'm desesperate, can somebody explain me what is happening?

Thanks a lot

Jesús González Vázquez
Friedrich Schiller Universitaet Jena

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Re: SOC in MOLCAS 7.0 Per Ĺke Malmqvist 17:31:19 12/17/08 (0)

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Comments:
: Hi, : I'm trying to calculate the spin-orbit coupling with MOLCAS 7, I have no problems to obtain the spin-free and spin-orbit states but I am not able to obtain the spin-orbit coupling between them. : My RASSI input is: : &RASSI &END : NR OF JOBIPHS : 2 5 5 : 1 2 3 4 5 : 1 2 3 4 5 : EJOB : MEES : SPINORBIT : SOCOupling : 1 : End of Input : If I remove the part of SOCOupling, everything works fine, but with this input I have the next message: : The following input line was not understood: : SOCOUPLING : --- Stop Module: rassi at Wed Dec 17 11:31:01 2008 /rc= 97 --- : : I was comparing in the online manual and I think I wrote the correct keyword. I'm desesperate, can somebody explain me what is happening? : Thanks a lot : Jesús González Vázquez : Friedrich Schiller Universitaet Jena

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