Dear all,
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!
regards,
Terry
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Received on Mon Sep 15 2014 - 05:30:02 PDT
