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Re: Firefly 8.1.0,8.0.1 both are not working....

Pavlo Solntsev
pavlo.solntsev@gmail.com


Check you output file once again. It works. Why do think  it doesn't? You are doing checkrun because you are using coord=cart. Again, read manual and this forum.

Pavel.



On Wed Jun 11 '14 6:11pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I am facing this unusual issue of non-working of FIREFLY.. Please find attached the o/p file.I have changed the atoms.

> $SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
> $CONTRL DFTTYP=B3LYP COORD=CART $END
> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. GENCON=.t. $END
> !$CONTRL EXETYP=CHECK $END
> $BASIS GBASIS=N31 NGAUSS=6 $END
> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.t. $END
> $SMP CALL64=.t. HTTFIX=.f. $END
> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
> $SCF dirscf=.t. fdiff= .f. diis=.t. $END  
> $DFT LMAX=41 NRAD=99 $end
> $SCF NCONV=7 $END
> $DATA
>XX
>C1
>H     1.0     1.96403     4.07630    -0.93275
>H     1.0    -1.98824    -4.26499    -0.65900
>H     1.0     0.49911    -5.14209    -0.70260
>H     1.0    -0.50001     4.77764    -1.24545
>H     1.0     0.51583     4.77592    -1.24554
>H     1.0    -0.51633    -5.14021    -0.70310
> $END

>Even with commented checkrun, the o/p file is finishing in seconds.. like it does in checkrun..
>Please help Alex,

>Kind Regards,


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