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Re: SCF convergence

sanya
sanya@photonics.ru

>$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP ECP=read MAXIT=200 MULT=1
> ICHARG=0 COORD=unique d5=.t. NZVAR=516 $END
> $SYSTEM TIMLIM=6897500000 MWORDS=200 $END
> $SCF DIRSCF=.TRUE. NCONV=4.5 $END
> $STATPT OPTTOL=0.0001 NSTEP=150 $END
> $zmat dlc=.true. auto=.true. $end
>! to activate P2P inteface and DLB:
> $P2P P2P=.T. DLB=.T. $END
>! to speed up Huckel guess:
> $GUESS GUESS=HUCKEL KDIAG=0 $END
> $smp call64=.t. mkl64=8 load=0 ssg32=0 msu32=0 mkllvl=3 $end
> $BASIS gbasis=LANL2DZ extfil=.t. $END

Are you sure that your system (with Ni atoms) is singlet? Try higher multiplicities first, MULT=3 and 5. Next, you may start with the MOs obtained for a high-spin state to get the energies of low-spin states. Probably, you'll find that singlet is not the lowest state at all.

[ This message was edited on Mon Jan 24 '11 at 1:17am by the author ]

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