PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

please send me your compressed exact input file and we'll try to reproduce your problem and find the solution for you.

Best regards,
Alex Granovsky



On Wed Nov 21 '07, hohni wrote
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>Dear PC GAMESS users

>I have been executing dft calculation with input files like below.
>In the scf procedure, the total energy shift toward improper huge minus value.
>I think the reason of this irregular is in reordr=.f. option.
>The system has about 3000 AOs and it option is needed to execute the job that has more than about 2000 AOs.
>Actually, the job with less than 2000 AOs and reordr=.t., run properly.
>Is it possible to eliminate above difficulties?
>I appreciate if someone gime me suggestions.

>Thank you in advance,

>hohni

>Input example;
> $CONTRL ICHARG=0 MULT=1 SCFTYP=RHF RUNTYP=ENERGY LOCAL=none
>         COORD=UNIQUE NZVAR=0 MAXIT=50 NPRINT=7 NOSYM=1
>         PLTORB=.TRUE. EXETYP=RUN IREST=0 dfttyp=svwn1rpa
>         fstint=.true. reordr=.f. gencon=.true.
> $END
> $SYSTEM TIMLIM=40000 MEMORY=200000000 kdiag=0 nojac=100  $END
> $SCF SHIFT=.TRUE. DAMP=.TRUE. RSTRCT=.FALSE.
>      DIIS=.true.  soscf=.false. DIRSCF=.TRUE. NCONV=3 ETHRSH=2.0 $END
> $BASIS GBASIS=STO NGAUSS=3 $END
> $GUESS GUESS=HUCKEL $END
> $INTGRL QFMM=.false. SCHWRZ=.TRUE. $END
> $FMM METHOD=FULLDRCT LEX=0 $END
> $DATA
> ******
>  C1  0
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