PC GAMESS-related discussion club

Re^2: Spin-orbit coupling(SOC)

Yubing.Si
yubing.si@gmail.com

On Sat Jan 12 '08, Alexei Popov wrote
-------------------------------------
>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
>>

This message contains the 54 kb attachment
[ nb-3.inp ] This is the input file,with the Basis set($ECP) is Stuttgart RSC 1997 ECP v1.1.

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