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

Siddheshwar Chopra
sidhusai@gmail.com


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,


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