Alex Granovsky
gran@classic.chem.msu.su
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.