From owner-chemistry@ccl.net Wed Nov 8 08:41:00 2023 From: "thomas daniel danielojonugwathomas.:.gmail.com" To: CCL Subject: CCL: How to generate .47 file for NBO analysis in orca-5.0.3 Message-Id: <-55031-231108021424-31829-+mu0HgS5MVo6pede0qLa8Q===server.ccl.net> X-Original-From: thomas daniel Content-Type: multipart/alternative; boundary="000000000000b5ac7f06099ed5da" Date: Wed, 8 Nov 2023 08:14:04 +0100 MIME-Version: 1.0 Sent to CCL by: thomas daniel [danielojonugwathomas-,-gmail.com] --000000000000b5ac7f06099ed5da Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Shivangi, I had a similar challenge in my ongoing research. However, I used ORCA 5.0.3 with JANPA for Natural Population analysis for comparable results. Please let me know if eventually you are able to run NBO with ORCA 5.03. Thank you. Kind regards. Dr. Thomas Daniel Computational Chemistry Group, Chemistry Department, University of Mauritius. On Wed, Nov 8, 2023 at 7:18=E2=80=AFAM shivi Gupta shivigupta216[A]gmail.co= m < owner-chemistry]![ccl.net> wrote: > > Sent to CCL by: "shivi Gupta" [shivigupta216#%#gmail.com] > Dear CCL Members, > > I hope this email finds you well. I am writing to seek assistance in > generating > a .47 file for NBO (Natural Bond Orbital) analysis using ORCA 5.0.3 and > understanding how to use this file with the gennbo tool. I am encounterin= g > difficulties in this process and would appreciate your guidance. > > Thank you for your time and support. > > Sincerely, > Shivangi > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000b5ac7f06099ed5da Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear=C2=A0 Shivangi,

I had a similar challenge in my ongoing resear= ch. However, I used ORCA 5.0.3 with JANPA=C2=A0for Natural Population analy= sis for comparable results.

Please let me know if = eventually you are able to run NBO with ORCA 5.03.

Thank you.

Kind regards.

Dr. Thomas Daniel
Computational Chemistry Group, Chemistry Depar= tment, University of Mauritius.


On Wed, = Nov 8, 2023 at 7:18=E2=80=AFAM shivi Gupta shivigupta216[A]gmail.com <o= wner-chemistry]![ccl.net> wrote:

Sent to CCL by: "shivi=C2=A0 Gupta" [shivigupta216#%#gmail.com]
Dear CCL Members,

I hope this email finds you well. I am writing to seek assistance in genera= ting
a .47 file for NBO (Natural Bond Orbital) analysis using ORCA 5.0.3 and understanding how to use this file with the gennbo tool. I am encountering =
difficulties in this process and would appreciate your guidance.

Thank you for your time and support.

Sincerely,
Shivangi



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