Alex Granovsky
gran@classic.chem.msu.su
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
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>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
>
>
>