From owner-chemistry@ccl.net Wed Aug  5 18:52:00 2020
From: "Tian Lu sobereva/a\sina.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: Error: the ESP fitting centers exist, but the fitting value
Message-Id: <-54156-200805184637-19654-AbueUFCfBgGVGrnFCU2s8Q---server.ccl.net>
X-Original-From: "Tian  Lu" <sobereva##sina.com>
Date: Wed, 5 Aug 2020 18:46:35 -0400


Sent to CCL by: "Tian  Lu" [sobereva]~[sina.com]
Hello,

I suggest you consider to use Multiwfn code to
calculate the RESP charges, the procedure is quite easy, and you do not need
to use any special keyword in the Gaussian calculation. For Gaussian
users, the .fch or .wfn/.wfx file generated by Gaussian can be directly
used as input file of Multiwfn for deriving RESP charges. Please check Section 4.7.7
of Multiwfn manual, there are a batch of examples.

--------------------------------

Best regards,
Dr. Tian Lu
Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China


> 
Sent to CCL by: "Nikhil Maroli" [scinikhil(0)gmail.com]
Error: the ESP fitting centers exist, but the fitting values are missing
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 have iop(6/50=1) keyword in the gaussian.
I used Ambertool 20 and gaussian 09.
This is problem with gaussian or Antechamber, is there any change i need to
make in gaussian input?