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Re: Problem in calculation of DFT energy for a single atom

Alex Granovsky
gran@classic.chem.msu.su


Dear Amir,

With Firefly 8.0 and above, use of coord=cart forces exetyp=check
(you can find a message on this in the output).
Use coord=unique.

Kind regards,
Alex Granovsky




On Thu Mar 26 '15 10:36am, Amir Nasser Shamkhali wrote
------------------------------------------------------
>Dear All
>I have a problem in running B3LYP calculation for Cu2+ ion. I'm using this input:
> $CONTRL RUNTYP=energy SCFTYP=UHF ICHARG=2 MULT=2
> Coord=cart DFTTYP=B3LYP MAXIT=100 UNITS=ANGS $END
> $SYSTEM TIMLIM=1000000000 memory=90000000 $END
> $P2P P2P=.T. DLB=.T. $END
> $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END
> $DATA
>cu ion
>C1  1
>Cu    29.0  0.00000 0.00000 0.00000
>$END

>But there is not reported any energy in out file. Also two electron integrals are not stored in "AOINTS" file and its size remains zero. Please help me what is wrong?
>Thanks or your attention


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