Solntsev Pasha
solntsev@univ.kiev.ua
I can recommend you to make a script. You need datagam software (available free)
$ datagam -G outputfile
# last coordinates will be saved to separate file
$ datagam -i VEC -1 PUNCH
#last $vec will be saved to VEC.last file
$ cat "COORDFILE_FROM_DATAGAM" >> inputfile
$ cat VEC.last >> inputfile
Then you need open input file and change $guess group and remove old initial coordinates.
Best, Pavel.
>===
> $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