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Re^7: calculation using aug-cc-pvtz basis set

Mridula Guin
mridula.guin@gmail.com


Hi James
I tried with gbasis=acc-pvtz but it also not worked. Thanks for your suggestion.

Regards,
Mridula
On Fri Jan 8 '16 8:19pm, James A Hoobler wrote
----------------------------------------------
>Dear Mridula Guin,

>Your problem may be with the line:  $basis extfil=.true. gbasis=accpvtz $end

>It should include the hyphen:  $basis extfil=.true. gbasis=acc-pvtz $end

>Hope this helps.

>James

>On Fri Jan 8 '16 12:17pm, GrEv wrote
>------------------------------------
>>Hi,

>>If you get absolutely the same error it means firefly probably takes your "old" input file that contains the error. This can be related to the way how you start your job, in particular using a gabedit interface. Try to start your job from the command line. Here
>>is an example of the launching command:

>>firefly -r -f -p -prof -stdext -t /data/job -ex /software/firefly/ -i ff/input -o ff/output

>>For the meaning of the keys (-r -f -p etc.) look in the manual.

>>On Fri Jan 8 '16 8:36am, Mridula Guin wrote
>>-------------------------------------------
>>>Hello Sir,
>>>First of all thanks a lot for helping so much..But I am very unfortunate to tell you that after trying your input files and basis.lib file i get the same result..I put the basis.lib and input file in the same directory..but still same problem..its not running and showing same fatal error...I have gone through the firefly discussion forum relating to aug-ccpvtz basis set and did not get any clue which causes the problem..Its not because of the input or basis.lib file..These files  are fine..there is no problem in that..
>>>I am running calculation using gabedit interface..I don't use command line options..Can it be the problem?
>>>On Thu Jan 7 '16 12:26pm, GrEv wrote
>>>------------------------------------
>>>>Dear Mridula Guin,

>>>>Attached are the input and BASIS.LIB files (contained in a tar archive)
>>>>that run absolutely fine.The problem was because of the "GBASIS=ACCPVTZ"
>>>>keyword present in your input file. It should be removed. The BASIS.LIB
>>>>file contains already the aug-cc-pVTZ basis set.

>>>>Best regards,
>>>>Evgeniy

>>>>On Thu Jan 7 '16 8:21am, Mridula Guin wrote
>>>>-------------------------------------------
>>>>>Hello Alex Sir,

>>>>>I Read the manual and set up the input file. but not getting success..I am attaching input and output file for your consideration..waiting for your suggestion.

>>>>>input file
>>>>> $SYSTEM MWORDS=20 $END
>>>>> $CONTRL RUNTYP=Optimize $END
>>>>> $STATPT  HSSEND=.T. OptTol=1e-5 NStep=500 $END
>>>>> $CONTRL SCFTYP=RHF $END
>>>>> $CONTRL  DFTTYP=B3LYP1 $END
>>>>> $CONTRL  D5=.T. $END
>>>>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
>>>>> $CONTRL ICHARG=0  MULT=1 $END
>>>>> $SCF NCONV=7 $END
>>>>> $DFT LMAX=47 NRAD=127 $END
>>>>> $FORCE NVIB=2 $END
>>>>> $BASIS EXTFIL=.TRUE. GBASIS=ACCPVTZ $END
>>>>> $DATA
>>>>>Molecule specification
>>>>>C1
>>>>>C  6.000000 -0.985780 -0.797834 0.357453
>>>>>C  6.000000 -1.065985 0.599625 0.394708
>>>>>C  6.000000 0.108291 1.343536 0.254518
>>>>>C  6.000000 1.324470 0.676481 0.079823
>>>>>C  6.000000 1.298848 -0.721576 0.054867
>>>>>N  7.000000 0.171857 -1.448202 0.191487
>>>>>H  1.000000 -1.877241 -1.414776 0.464237
>>>>>H  1.000000 -2.028792 1.085850 0.531126
>>>>>H  1.000000 0.081661 2.430586 0.279625
>>>>>H  1.000000 2.259320 1.219295 -0.029655
>>>>>C  6.000000 2.551811 -1.549217 -0.128876
>>>>>O  8.000000 3.666995 -1.088119 -0.278602
>>>>>O  8.000000 2.322658 -2.871857 -0.110575
>>>>>H  1.000000 1.347574 -2.960904 0.019827
>>>>>O  8.000000 4.424271 1.674220 -0.450283
>>>>>H  1.000000 4.351333 0.701717 -0.438712
>>>>>H  1.000000 5.271778 1.865211 -0.032550
>>>>> $END
>>>>>
>>>>>
>>>>>Kind regards

>>>>>On Wed Jan 6 '16 11:59pm, Alex Granovsky wrote
>>>>>----------------------------------------------
>>>>>>On Tue Dec 29 '15 7:48pm, Mridula Guin wrote
>>>>>>--------------------------------------------
>>>>>>>Hello firefly users,
>>>>>>>I can not run calculation using aug-cc-pvtz basis set. I downloaded the external basis set and added the following to the input file
>>>>>>>$basis  extfil=.true. gbasis=accpvtz $end
>>>>>>>Its showing fatal error in opening the basis.lib file. Please help me to solve this problem.
>>>>>>>P.S. I am running calculation from gabedit.

>>>>>>>Thanks and Regards,

>>>>>>Dear Mridula Guin,

>>>>>>download the latest Firefly's manual here and search it for the occurrences of the word "external".
>>>>>>There is a good documentation on external basis set files and their use in the latest manual.

>>>>>>Kind regards,
>>>>>>Alex Granovsky
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>


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