(unknown charset) [AMBER] ESP fitting centers exist, but the fitting values are missing

From: (unknown charset) 张冬冬 <zhangdongdong13.mails.ucas.ac.cn>
Date: Mon, 15 Sep 2014 20:29:08 +0800 (GMT+08:00)

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
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