CCL:G: Error: the ESP fitting centers exist, but the fitting values are
missi
- From: Aashish Bhatt <aashish.ph16221_-_inst.ac.in>
- Subject: CCL:G: Error: the ESP fitting centers exist, but the
fitting values are missi
- Date: Tue, 4 Aug 2020 09:44:31 +0530
Dear Nikhil
please look on this page.
http://signe.teokem.lu.se/~ulf/Methods/resp.html
and incorporate changes in the gaussian input file.
Best regards
Aashish
On Tue, Aug 4, 2020 at 3:09 AM Nikhil Maroli scinikhil{=}gmail.com <
owner-chemistry.{}.ccl.net> wrote:
>
> 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?>
>
>