Multiwfn forum / Multiwfn and NBO plots

Re: Multiwfn and NBO plots

dummy@example.com (sobereva) — Mon, 21 Dec 2020 19:33:27 +0000

915048960 wrote:

I've added such a file (replace -molden.txt by .molden):
ammineborane-molden.txt
It was generated via Orca/NBO7 -> *.47, then acting gennbo on the *.47 file with NBO's molden=nbo option. Mentioning "orca" in the title section of the molden file does not solve the problem.

Indeed, this is an issue. I cannot easily find solution not only because the .molden format was not rigorously defined, but also the order and normalization condition of basis functions employed by ORCA are very strange. So, please always use NBO plot file when using NBO in combination with ORCA.

Re: Multiwfn and NBO plots

dummy@example.com (915048960) — Mon, 21 Dec 2020 11:55:29 +0000

I've added such a file (replace -molden.txt by .molden):

ammineborane-molden.txt

It was generated via Orca/NBO7 -> *.47, then acting gennbo on the *.47 file with NBO's molden=nbo option. Mentioning "orca" in the title section of the molden file does not solve the problem.

Re: Multiwfn and NBO plots

dummy@example.com (sobereva) — Tue, 15 Dec 2020 16:28:45 +0000

915048960 wrote:

A final remark:
Multiwfn now acts fine on NBO's 31-40 files. However, for users that prefer to use the molden option in NBO's keylist, for example molden=nbo as a substitute for the *.37 file, the problem persists. Now, both Chemcraft and Multiwfn draw those wrong pictures described above.

This issue should also be caused by the weird convention of recording basis functions in ORCA. Currently I don't have such a file, you can try to add "orca" in any place of [Title] section of the molden, then Multiwfn will recognize that this file was generated by ORCA, special consideration will be employed during reading, in this case the problem may be solved.

Re: Multiwfn and NBO plots

dummy@example.com (915048960) — Wed, 09 Dec 2020 13:12:46 +0000

A final remark:
Multiwfn now acts fine on NBO's 31-40 files. However, for users that prefer to use the molden option in NBO's keylist, for example molden=nbo as a substitute for the *.37 file, the problem persists. Now, both Chemcraft and Multiwfn draw those wrong pictures described above.

Re: Multiwfn and NBO plots

dummy@example.com (915048960) — Wed, 09 Dec 2020 10:01:47 +0000

Dear Tian,

Thank you very much for solving the problem that quickly.

Best wishes,
Peter

Re: Multiwfn and NBO plots

dummy@example.com (sobereva) — Wed, 09 Dec 2020 09:26:17 +0000

I have updated Multiwfn 3.8(dev) on Multiwfn website to solve this issue.

This problem comes from the very special rule of recording basis functions of p shell in ORCA.

Re: Multiwfn and NBO plots

dummy@example.com (915048960) — Wed, 09 Dec 2020 07:16:37 +0000

The out-file (renamed to txt due to an upload restriction) has been uploaded. The file was generated by Orca4.2.1+NBO7. The same result was obtained by NBO7 acting on the *.47 file.
Thank you for your effort.

ammineborane-tpssh-out.txt

Re: Multiwfn and NBO plots

dummy@example.com (sobereva) — Wed, 09 Dec 2020 06:48:25 +0000

The result looks strange. How did you generate these files? Please provide more information for me. For example, if it was generated by ORCA+NBO calculation, please also upload corresponding output file, I will try to find reason.

Multiwfn and NBO plots

dummy@example.com (915048960) — Tue, 08 Dec 2020 17:18:46 +0000

I've encountered an unexpected problem on attempts to visualize NBO-related data. As an example, two files produced by NBO7 are appended that should allow plotting NBOs for H3N-BH3 (ammineborane): ammineborane.31 and ammineborane.37 (both renamed to ...31.txt and ...37.txt to allow the upload). Orbital 3 is the N->B sigma bond and, in fact, it is correctly drawn by Chemcraft. Loading these files into Multiwfn3.7, however, produces an odd result (something like a pi-antibond). The same result is obtained by writing these files by NBO6. Other molecules show the same problem. Can anyone give a comment on the problem? Maybe there is a trivial fault caused by me, but I'm completely at a loss.

ammineborane31.txt
ammineborane37.txt