Siddheshwar Chopra
sidhusai@gmail.com
INPUT CARD> $SYSTEM MEMORY=12065831 aoints=dist TIMLIM=525600 KDIAG=1 $END
INPUT CARD> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=HESSIAN SCFTYP=RHF $END
INPUT CARD> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=132 $END
INPUT CARD> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. $END
INPUT CARD>! $CONTRL EXETYP=CHECK $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
INPUT CARD> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.TRUE. $END
INPUT CARD> $SMP HTTFIX=.f. $END
INPUT CARD> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
INPUT CARD> $SCF dirscf=.t. fdiff= .f. diis=.t. $END
INPUT CARD> $DFT HFX(1)=0.15 $END
INPUT CARD> $ZMAT DLC=.t. AUTO=.t. $END
INPUT CARD> $FORCE NVIB=2 $END
Please help me.
Regards,