From owner-chemistry@ccl.net Tue Aug 4 00:26:01 2020 From: "Aashish Bhatt aashish.ph16221[*]inst.ac.in" To: CCL Subject: CCL:G: Error: the ESP fitting centers exist, but the fitting values are missi Message-Id: <-54155-200804001450-4931-BjTGyYSKLE9EUAU4BZJBxQ{}server.ccl.net> X-Original-From: Aashish Bhatt Content-Type: multipart/alternative; boundary="00000000000097eeef05ac057e45" Date: Tue, 4 Aug 2020 09:44:31 +0530 MIME-Version: 1.0 Sent to CCL by: Aashish Bhatt [aashish.ph16221,+,inst.ac.in] --00000000000097eeef05ac057e45 Content-Type: text/plain; charset="UTF-8" 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?> > > --00000000000097eeef05ac057e45 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Nikhil

please look on this page.
http:= //signe.teokem.lu.se/~ulf/Methods/resp.html
and incorpora= te changes in the gaussian input file.

Best regard= s

Aashish=C2=A0

On Tue, Aug 4, 2020 at 3:09 A= M Nikhil Maroli scinikhil{=3D}gmail.com &l= t;owner-chemistry.{}.ccl.net>= ; wrote:

Sent to CCL by: "Nikhil=C2=A0 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 <= br> generated by adding keyword 'iop(6/50=3D1) in G09 input'
I have iop(6/50=3D1) 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?



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