On Mon, Sep 15, 2014, 张冬冬 wrote:
>
> I have encountered a problem in the RESP derivation process. I used
> the G09 to calculate the electrostatic potential based on #P HF/6-31G*
> Geom=check guess=read SCF=Tight Pop=MK IOp(6/33=2,6/41=10,6/42=17). Then
> I got the out file successfully. However, when I used this file with
> espgen command, an error showed up saying "Error: the ESP fitting
> centers exist, but the fitting values are missing." Actually, the
> fitting values obviously exit in the g09 out file, I think. I tried some
> methods but the problem still got unresolved. Could you give me some
> suggestions? Thanks!
1. What version of AmberTools are you using?
2. You should have received an additional message:
It is recommened to generate esp file for resp fitting from the gesp file
generated by adding keyword 'iop(6/50=1) in G09 input
(I don't know if the lack of this message is related to which version you are
using; the espgen program looks for the string " Gaussian 09" to identify
Gaussian 09 outputs.)
See if adding the extra iop flag helps. Many people also find the R.E.D.
server helpful in running RESP calculations.
...dac
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Received on Mon Sep 15 2014 - 06:30:03 PDT
