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Re: geometry optimization for RESP

Alex Granovsky


First, you need to use coord=unique instead of coord=cart (this keyword can be found in the $contrl group):

 $contrl coord=unique $end

Second, you need to increase the amount of memory available to Firefly, say:

 $system mwords=100 $end

Next, most likely you do not need to use the following options:

 $STATPT  OPTTOL=1.0E-06 HESS=CALC IHREP=10 $END                             

Just specify:

 $STATPT  OPTTOL=1.0E-5 $END                             

Moreover, I'd suggest to loosen requested precision a bit (I doubt if you really need it for your purposes).


 $contrl ICUT=11 ITOL=20 $end
 $SCF   DIRSCF=.T. NCONV=6 $END                             

Finally, you need to use fast mp2 code. For that, you need to add

 $mp2 method=1 $end

to your input.

Hope this helps.

Kind regards,
Alex Granovsky

On Wed Sep 25 '13 4:09am, aiyixin wrote
>Dear prof.
> � � � � i want to use Ante-III.52-Tools and firefly8 to calculate the RESP charge of molecule NAD+ .
> � the NAD+ come frome PDB datebase and i use chimera add hydrogen , then i save it as nad.pdb.
> � � � first i  run Ante_R.E.D to get nad-pcg.inp and nad.2pn, the command as  follow£º
>perl nad.pdb > Ante_RED.log.
> � �  second, i use the firefly8 to run geometry optimization:
>firefly8 -i nad-pcg.inp -o Mol_red1.log. � after compute over, i find that the last line of Mol_red1.log say ¡°EXECUTION OF FIREFLY TERMINATED ABNORMALLY. I don't konw where is incorrect. please help me. � i have attached the files.

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