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Re: How to restart the SCF calculation? Input file example and command line example

Veinardi Suendo
vsuendo@chem.itb.ac.id


In my case (geometry optimization case), I just copied the coordinate of the last structure in the punch file and then put them into $DATA...$END in the new input file. After that I copied also its orbitals info in $VEC....$END from the punch file. Finally, I changed the  $GUESS GUESS=HUCKEL KDIAG=0 PRTMO=.TRUE. $END into  $GUESS GUESS=MOREAD NORB=330 KDIAG=0 PRTMO=.TRUE. $END, where 330 is the number of filled orbitals. I do hope it will help. I need verification also from Alex or Sanya for its validity.

===
$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
----------------------------------------------
>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


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