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 DanielComputational Chemistry Group, Chemistry Department, University of Mauritius.On Wed, Nov 8, 2023 at 7:18 AM 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
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