From owner-chemistry@ccl.net Sat Nov 11 17:25:01 2023 From: "John Keller jwkeller||alaska.edu" To: CCL Subject: CCL: How to generate .47 file for NBO analysis in orca-5.0.3 Message-Id: <-55032-231111164717-7610-PdR2XzokI14SMy3FL+d4Lw#server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="000000000000d898a50609e7606e" Date: Sat, 11 Nov 2023 12:46:55 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller-.-alaska.edu] --000000000000d898a50609e7606e Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Thomas and Shivangi, (These questions may have been answered elsewhere) The setup and use of NBO7 with ORCA 5.0.4 is described in the ORCA manual in section 9.43. Download it from https://orcaforum.kofo.mpg.de at the Downloads/ORCAManuals page. To get the NBODATA.47 file in the output you need to include the "archive" parameter in the $nbo keylist section of the ORCA input.inp file. John Keller University of Alaska Fairbanks On Wed, Nov 8, 2023 at 5:46=E2=80=AFAM thomas daniel danielojonugwathomas.:= . gmail.com wrote: > 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.= com < > 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 >> encountering >> 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- >> E-mail to subscribers: CHEMISTRY**ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST**ccl.net or use>> >> >> --000000000000d898a50609e7606e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Thomas and Shivangi,
(These questions may have be= en answered elsewhere) The setup and use of NBO7 with ORCA 5.0.4 is describ= ed in the ORCA manual in section 9.43. Download it from=C2=A0https://orcaforum.kofo.mpg.de=C2=A0 at the = Downloads/ORCAManuals page. To get the NBODATA.47 file in the output you ne= ed to include the "archive" parameter in the $nbo keylist section= of the ORCA input.inp file.
John Keller
University of Alaska= Fairbanks





On Wed, Nov 8, 2023 at 5:46=E2=80=AFAM thomas daniel danielojonugwat= homas.:.gmail.com <owner-chemistry ~ ccl.net> wrote:
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 <owner-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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