Mridula Guin
mridula.guin@gmail.com
>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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