Ceilidh ... Re^2: Firefly 8.1.0,8.0.1 both are not working....

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Re^2: Firefly 8.1.0,8.0.1 both are not working....

Dear Pavel,
Thanks for your response. But I have put "!" before $CONTRL EXETYP=CHECK $END. That means the program should not checkrun. Even if I remove "!" sign, the o/p remains the same. I do checkrun to sort out any memory issues or odd electron information.

Regards,

On Wed Jun 11 '14 7:35pm, Pavlo Solntsev wrote
----------------------------------------------
>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,

Thu Jun 12 '14 10:12am

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