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Re: Error in Multiplicity and number of electrons

Alex Granovsky
gran@classic.chem.msu.su


Dear Amir,

you forgot to put the leading space at the beginning of the $contrl group.

Kind regards,
Alex Granovsky


On Wed May 21 '14 6:11pm, Amir Nasser Shamkhali wrote
-----------------------------------------------------
>Dear All
>I have to optimize the structure of a Co containing complex with 3 or 1 unpaired electrons (Co2+). But I'm faced with a wonderful error:
> TOTAL NUMBER OF SHELLS              =  202
> TOTAL NUMBER OF BASIS FUNCTIONS     =  629
> NUMBER OF ELECTRONS                 =  247
> CHARGE OF MOLECULE                  =    0
> STATE MULTIPLICITY                  =    1
> NUMBER OF OCCUPIED ORBITALS (ALPHA) =  123
> NUMBER OF OCCUPIED ORBITALS (BETA ) =  123
> TOTAL NUMBER OF ATOMS               =   55
> THE NUCLEAR REPULSION ENERGY IS     4124.6025430666
>
>
> *** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
> THERE ARE   247 ELECTRONS, WITH CHARGE ICHARG=  0
> BUT YOU SELECTED MULTIPLICITY MULT=  1
>What can i do for this problem? I also attach my input file.


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