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Re: .mwfn

dummy@example.com (saeed_E) — Tue, 20 Aug 2024 07:54:44 +0000

Thank you very much.
Saeed

Re: .mwfn

dummy@example.com (sobereva) — Tue, 20 Aug 2024 05:30:38 +0000

saeed_E wrote:

Dear Tian,
Some codes such as IGMPLOT recommends to use "wfx" instead of "wfn" when user uses PP basis set due to present one or a set of specific atoms in the whole system. Please let me know can we employ "mwfn" file for such cases for which "wfx" needs to be used?
Sincerely,
Saeed

.mwfn can be used in this case in Multiwfn. .mwfn is the best format for recording wavefunciton information.

Re: .mwfn

dummy@example.com (saeed_E) — Tue, 20 Aug 2024 02:26:43 +0000

Dear Tian,
Some codes such as IGMPLOT recommends to use "wfx" instead of "wfn" when user uses PP basis set due to present one or a set of specific atoms in the whole system. Please let me know can we employ "mwfn" file for such cases for which "wfx" needs to be used?

Sincerely,
Saeed

Re: .mwfn

dummy@example.com (sobereva) — Mon, 19 Aug 2024 23:59:32 +0000

.mwfn format is introduced in https://doi.org/10.26434/chemrxiv-2021-lt04f-v6
Multiwfn can load .mwfn file as input file for performing most wavefunction analyses. Also Multiwfn is able to convert it to other wavefunction formats (.fch, .molden and so on, via subfunction 2 of main function 100)

.mwfn

dummy@example.com (solan) — Mon, 19 Aug 2024 11:58:54 +0000

Dear Tian Lu,
I am working with your excellent program and I have used a option that gives me a .mwfn file. I have read about his new format, but I am not able to open the file. What program should I use?

Thank you in advance