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.
This message contains the 4 kb attachment
[ COB.inp ]