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Re^4: Firefly 8.1.0,8.0.1 both are not working....

Siddheshwar Chopra
sidhusai@gmail.com


Dear Thomas,
Thanks for reminding the past.. :-) perhaps the changes made in Firefly are taking time to digest..
Thomas I was actually forced to use coord=cart, due to bad delocalized coordinates error, and also perhaps the memory issue.

Regards,


On Thu Jun 12 '14 1:29pm, Thomas Pijper wrote
---------------------------------------------
>Dear Siddheshwar,

>"COORD=CART" forces a check run, regardless of the value of EXETYP. Change to "COORD=UNIQUE" and your job will run normally.

>As Pavel already pointed out, this information can also be found in other posts on this forum as well as in the manual. I even recall that you asked this earlier... :-)

>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8652-1227+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8652-1227+00.htm
>
>
>Kind regards,
>Thom
>
>
>
>
>On Thu Jun 12 '14 10:12am, Siddheshwar Chopra wrote
>---------------------------------------------------
>>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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