PC GAMESS-related discussion club


Re: Spin-orbit coupling(SOC)

Alexei Popov
alexei.a.popov@gmail.com


Hi,

please attach exact input file to your post.


Best regards,
Alex Popov


On Sat Jan 12 '08, Yubing.Si wrote
----------------------------------
>Hi all,
>
>I am trying to calculate the spin-orbit coupling constants(SOCC). While execution i am getting the following error:
> *** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
> THERE ARE ?204 ELECTRONS, WITH CHARGE ICHARG= 0
> BUT YOU SELECTED MULTIPLICITY MULT= 6

>Even after change the MULTIPLICITY from 6 to 5 (though is incorrect in the system of bare mental of Nb and CH4) i am getting the new error:

> *** ERROR ***
> AN UNEXPECTED $END WAS ENCOUNTERED IN $ECP GROUP.
> EVERY ATOM IN THE MOLECULE MUST BE DEFINED IN $ECP.

>Why does these happen?

>Many thanks.
>
>Yubing.Si
>


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