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Masoud Nahali
masoudnahali@gmail.com

My system has passed 23 optimization steps and suddenly at 24th step I have encountered a problematic SCF convergence. As I checked there is not any large spin contamination and the spin parameters are SPIN SZ=2.000
and S-SQUARED=6.289. The system contains Ni,C,O, and H and its multiplicity is 5. Below is my input file parameters and attached please find the SCF iterations. I appreciate your help in advance to find the reason and solve the problem.

$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=B3LYP ECP=read MAXIT=350 MULT=5
ICHARG=0 COORD=unique d5=.t. NZVAR=366 $END
$SYSTEM TIMLIM=600000 MWORDS=200 $END
$SCF DIRSCF=.TRUE. NCONV=5 $END
$STATPT OPTTOL=0.0001 NSTEP=150 $END
$zmat dlc=.true. auto=.true. NONVDW(1)=123,4,123,9,123,14,123,1,
123,17,123,8,124,4,124,9,124,16,124,6,124,15,124,10 $end
! to activate P2P inteface and DLB:
$P2P P2P=.T. DLB=.T. $END
! to speed up Huckel guess:
$GUESS guess=HUCKEL $END
$smp call64=.t. mkl64=8 load=0 ssg32=0 msu32=0 mkllvl=3 $end
$BASIS gbasis=LANL2DZ extfil=.t. $END




Best Wishes

Masoud
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Masoud Nahali, Sharif University of Technology

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