On Thu, Apr 03, 2014, Lara rajam wrote:
>
> I am trying to derive the parameter for a molecule ,
> for that I have carried out the charge calculation using the gaussian03
> I used the gaussian options as follows
> #t B3LYP/6-31G* opt freq=noraman
This won't work: you need to request commands to get electrostatic potentials.
You can either:
(1) Study the example in $AMBERHOME/AmberTools/test/antechamber/g09
(which might have to be modified slightly, via the -gv flag, for earlier
versions of Gaussian);
(2) go to the R.E.D.DB. web site, where there are lots of tools to compute
resp charges; your molecule may already be in their database.
> is it not possible to generate the library for B3LYP option of the gaussian
> one has to use only HF
It is "possible" to use B3LYP, but the results won't be consistent with any of
the other charges in the Amber force field.
...dac
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Received on Thu Apr 03 2014 - 09:30:06 PDT
