Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^3: calculation using aug-cc-pvtz basis set

GrEv
grevgen13@gmail.com


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
>>
>>
>>
>>
>>
>>
>>

This message contains the 21 kb attachment
[ ff.tar.gz ] tar archive containing the input BASIS.LIB and output files


[ Previous ] [ Next ] [ Index ]           Thu Jan 7 '16 12:26pm
[ Reply ] [ Edit ] [ Delete ]           This message read 287 times