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Re: Basis set

Alex Granovsky
gran@classic.chem.msu.su


Dear Natalie,

the corrected input file is as follows:

 $CONTRL SCFTYP=UHF DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=1
  INTTYP=HONDO ICUT=11 MULT=2 $END
 $SYSTEM MWORDS=200 $END
 $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NFFUNC=1 NPFUNC=1
   DIFFSP=.t. $END
 $PCM SOLVNT=H2O $END
 $STATPT HSSEND=.T. NPRT=-2 $END
 $DATA
opt with b3lyp/6-311+(2df,p)/water
C1
C       6       3.405660        -0.181600       -0.026420
H       1       2.004210        -0.415350       1.589180
 $END

Note a single space at the first position of each line, the $end
directive at the end of $data group, and scftyp changed from rhf to uhf (you cannot use RHF as your molecule is not closed-shell one).

Kind regards,
Alex Granovsky



On Wed Sep 3 '14 7:43pm, Natalie wrote
--------------------------------------
>Dear Firefly users,

>I am trying to optimize the ground state of an anion species with DFT/B3LYP and PCM/water. However I received this error message as a started my calculation,

>ERROR!  THERE ARE NO BASIS FUNCTIONS DEFINED.
> CHECK YOUR $BASIS/$DATA INPUT FOR ERRORS.

>My input is the following,

> $CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=1
>  INTTYP=HONDO ICUT=11 MULT=2 $END
> $SYSTEM MWORDS=200 $END
> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NFFUNC=1 NPFUNC=1
>   DIFFSP=.t. $END
> $PCM SOLVNT=H2O $END
> $STATPT HSSEND=.T. NPRT=-2 $END
> $DATA
>opt with b3lyp/6-311+(2df,p)/water
> C1
>C       6       3.405660        -0.181600       -0.026420
>H       1       2.004210        -0.415350       1.589180

>Does this mean I need an external basis set?

>Thank you,

>Natalie
>
>
>


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