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Re^2: calculation using aug-cc-pvtz basis set

Mridula Guin
mridula.guin@gmail.com


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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This message contains the 8 kb attachment
[ STR1-AUG-6.log ]


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