Veinardi Suendo
vsuendo@chem.itb.ac.id
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$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INTTYP=HONDO
EXETYP=RUN MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
ITOL=30 D5=1 $END
$SYSTEM TIMLIM=31536000 MEMORY=25000000 KDIAG=0 FASTF=.TRUE. $END
$P2P p2p=.t. dlb=.t. xdlb=.t. mxbuf=2048 $END
$SMP Call64=.t. httpar=.t. httalt=.t. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$D5 D5=.TRUE. F7=.TRUE. G9=.TRUE. $END
$GUESS GUESS=MOREAD NORB=330 KDIAG=0 PRTMO=.TRUE. $END
$INTGRL SCHWRZ=.TRUE. NOPK=1 PACKAO=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6
EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
DIIS=.TRUE. SOSCF=.FALSE. $END
$STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
$DATA
....
$END
$VEC
....
$END
===
Best regards,
Veinardi
On Wed Feb 3 '10 7:09pm, Patrick SK Pang wrote
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>Dear all,
>Based on the manual, GUESS=MOREAD is used for restarting the SCF calculation. However, no examples for input files and command line are available. Could anyone give me suggestions?
>Regards,
>Patrick