Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Pedro Silva
pedros@ufp.pt

$MP2 METHOD=1 DM2MET=-2 DIRECT=.T. CUTOFF=1.d-7 $END                        
                                                 
$SCF DIRSCF=.T. NCONV=3 DIIS=.T. SOSCF=.F. $END    

You should decrease you cutoff sharply (I suggest 1d-13), as well as the convergence criterion (I use NCONV=7). NCONV=3 gives you very poor gradients, and MP2 compuations need good gradient information.

Pedro