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Another thing, we've just tested using a DFT-derived .wfn on Linux (same as I shared with you). There seem to be two separate issues at play because now it saves a wfn but topology and nuclear coordinates are still nonsensical.
By the way, generation of promolecule wfn is flawless with xyz as a starting point. Saves a wfn too. Did not realize multiwfn could read xyz's!
Dear Tian Lu,
I am using Multiwfn 3.8 on Windows 11. I have been trying to generate a promolecule .wfn file from a .wfn derived from DFT (not that it matters, but PBE0-D3BJ/def2-SVP). The heaviest atom in the molecule is Neon, so no ECPs are involved. When I open a DFT-derived .wfn and do topology analysis on it, it shows exactly what I see in other QTAIM software -- my non-covalent complex. Now, if i do:
-- 1000 -- 17 (with atomwfn folder at the same path as multiwfn executable and source .wfn) -- "yes" to "Do you want to make wavefunction information in memory correspond to the just generated promolecular wavefunction?"and do topology again, the result looks nothing like my starting molecule: nuclear coordinates and attractors have been moved around beyond recognition. More so, if i try to save the file as a .wfn to check it externally (100 => 2 => 5 => some .wfn path), Multiwfn crashes. Do you have an idea of what this could be, or what I am doing wrong?
Thanks in advance and best regards,
Serhii
PS. The file that I am handling can be foundhere.
Dear Tian,
First of all, thanks for all your work. Multiwfn is a life-saver and I've used your manual multiple times for a quick crash-course through quite a few subjects.
My question concerns QTAIM paths. Multiwfn can generate a path between (3,-3) and (3,-1) CPs and (3,+1) and (3,+3) CPs, yet there's no paths between (3,-1) and (3,+1). Is there an easy way to generate those through the software (a hidden option perhaps?).
Thank you!
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