PC GAMESS-related discussion club

Spin-orbit coupling(SOC)

Yubing.Si
yubing.si@gmail.com

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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