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#1 Re: Multiwfn and wavefunction analysis » NTOs from "plain text input" » 2026-03-25 12:15:29
Dear Professor Lu,
thank you very much for your answer again!
Best regards,
Roman
#2 Re: Multiwfn and wavefunction analysis » NTOs from "plain text input" » 2026-03-04 10:14:15
Dear Professor Lu,
I've got a small follow-up question. Now with the numbering fixed, the output NTO has AO coefficients exactly like the NTO generated from
"native" ORCA output, but for some reason, the eigenvalue of the NTO is exactly double. I realize it is not the real eigenvalue/energy but just the orbital contribution instead; I just would like to ask for a better understanding.
nitrochloro_fixed_numbering_NTO_1-2_from_txt.zip
nitrochlorobenz_fixed_numbering.txt
Best regards,
Roman
#3 Re: Multiwfn and wavefunction analysis » NTOs from "plain text input" » 2026-03-04 09:19:34
Dear Professor Lu,
thank you very much for the clarification! That's indeed something really easy to miss 
Best regards,
Roman
#4 Multiwfn and wavefunction analysis » NTOs from "plain text input" » 2026-03-02 22:11:04
- Marlen
- Replies: 5
Dear Professor Lu,
I have probably found a weird behaviour in MultiWFN. I'm trying to generate NTOs from an ORCA output (after converting .gbw into .molden with orca_2mkl .. -molden), and it works well, however, once I reformat the ORCA output into the "plain text input" as described in the section 3.21.A.3 of the most recent manual (p. 237), the resulting NTOs (in .molden format) are different. What could be the reason of such discrepancy? Do I format the plain text input in a wrong way? An example is attached. Thank you!
nitrochlorobenz.out
nitrochlorobenz.molden.input.zip
nitrochloro_NTO_1-2_from_out.molden.zip
nitrochlorobenz.txt
nitrochloro_NTO_1-2_from_txt.molden.zip
Best regards,
Roman
Pages: 1