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I've added such a file (replace -molden.txt by .molden):
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.
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.
Dear Tian,
Thank you very much for solving the problem that quickly.
Best wishes,
Peter
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.
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.
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