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I checked everything again.
1. Created a brand new folder, placed my test.xyz file in there (has C, H and Ne).
2. Created atomwfn/ subfolder, where i placed 68 calculated atomic .wfn files.
3. Ran MultiWFN 3.8 (dev) executable that is sitting in another folder.
4. Chose test.xyz -> 1000 -> 17. This is what i see:
Deleting gxx.* fort.6 Gau*.inp
Running: mkdir wfntmp
Running: copy atomwfn\*.wfn wfntmp\
atomwfn\Ag.wfn
atomwfn\Al.wfn
atomwfn\Ar.wfn
atomwfn\As.wfn
atomwfn\Au.wfn
atomwfn\B.wfn
atomwfn\Ba.wfn
atomwfn\Be.wfn
atomwfn\Bi.wfn
atomwfn\Br.wfn
atomwfn\C.wfn
atomwfn\Ca.wfn
atomwfn\Cd.wfn
atomwfn\Cl.wfn
atomwfn\Co.wfn
atomwfn\Cr.wfn
atomwfn\Cs.wfn
atomwfn\Cu.wfn
atomwfn\F.wfn
atomwfn\Fe.wfn
atomwfn\Ga.wfn
atomwfn\Ge.wfn
atomwfn\H.wfn
atomwfn\He.wfn
atomwfn\Hf.wfn
atomwfn\Hg.wfn
atomwfn\I.wfn
atomwfn\In.wfn
atomwfn\Ir.wfn
atomwfn\K.wfn
atomwfn\Kr.wfn
atomwfn\Li.wfn
atomwfn\Mg.wfn
atomwfn\Mn.wfn
atomwfn\Mo.wfn
atomwfn\N.wfn
atomwfn\Na.wfn
atomwfn\Nb.wfn
atomwfn\Ne.wfn
atomwfn\Ni.wfn
atomwfn\O.wfn
atomwfn\Os.wfn
atomwfn\P.wfn
atomwfn\Pb.wfn
atomwfn\Pd.wfn
atomwfn\Pt.wfn
atomwfn\Rb.wfn
atomwfn\Re.wfn
atomwfn\Rh.wfn
atomwfn\Ru.wfn
atomwfn\S.wfn
atomwfn\Sb.wfn
atomwfn\Sc.wfn
atomwfn\Se.wfn
atomwfn\Si.wfn
atomwfn\Sn.wfn
atomwfn\Sr.wfn
atomwfn\Ta.wfn
atomwfn\Tc.wfn
atomwfn\Te.wfn
atomwfn\Ti.wfn
atomwfn\Tl.wfn
atomwfn\V.wfn
atomwfn\W.wfn
atomwfn\Xe.wfn
atomwfn\Y.wfn
atomwfn\Zn.wfn
atomwfn\Zr.wfn
68 file(s) copied.
Note: Some or all atom .wfn files needed are not present in "atomwfn" folder, they must be calculated now. See Section 3.7.3 of the manual for detail.
Now please input the level for calculating atom wfn files, theoretical method is optional.
For example: B3LYP/6-31G* You can also add other keywords at the same time, e.g. wB97XD/def2TZVP scf=xqc int=ultrafineYour folder examples/atomwfn has 37 files, the names of my 68 files are identical if there's an overlap. I tested the same on 3 different Windows machines (10, two 11's) and an Ubuntu one. Everywhere it is the same, except in some systems it does not even report that it copied the files.
All my .wfn files in atomwfn/ subfolder are non-empty and exactly as they came from ORCA. I think something is broken.
Thank you, Tian Lu! This is a nice way to smear the population over degenerate AOs!
Still, MultiWFN does not recognize these wfn's as the ones it can build a promolecule from (my starting point is an .xyz). It definitely sees them in atomwfn/ folder, it copies them into wfntmp/, but then it still tries the following, even if I do "ispheratm= 0" in the settings.ini, and the element it tries to do a calc for is already among the provided .wfn files. Do you have an idea what I could do to remedy this? It must have something to do with the structure of orca's .wfn files, but none of the things i tried fixes it.
68 file(s) copied.
Note: Some or all atom .wfn files needed are not present in "atomwfn" folder, they must be calculated now. See Section 3.7.3 of the manual for detail.
Now please input the level for calculating atom wfn files, theoretical method is optional.
For example: B3LYP/6-31G* You can also add other keywords at the same time, e.g. wB97XD/def2TZVP scf=xqc int=ultrafineDear Tian Lu,
I already asked a question about generating a promolucle .wfn with atomic files defined in atomwfn folder. However, I faced another difficulty, and maybe creating a new topic for a separate question is better.
The atomic wfn files you are so helpfully providing with MultiWfn were generated using the 6-31G* basis. However, it is not defined for the elements below the 4th row (some of which are present in my systems as well). I have recalculated all atomic wfns for stable nuclei in orca with another basis. However substituting them into atomwfn folder makes MultiWFN try to generate the "missing" wfns in Gaussian (which i do not have on my laptop). This makes me think that there is something about my wfns that MultiWFN is unhappy about. I did a visual comparison, aside from the header "Generated by Multiwfn" and "GAUSSIAN" in the next line, the file structure is very similar. One other difference is that the virial ratio in my orca wfns is 0.0 (although the corresponding output files have the value close to 2, so I assume it is a bug in orca). In connection to this, two questions:
1. Do you have an idea of what could be the problem?
2. Regarding sphericalization. There is no specific option for that in MultiWFN as far as I can see. Is it then done on the fly with specific instructions in the config? How is MultiWFN with sphericalization of external files? I read somewhere here that I does not do it (or was not for that time). Are you aware of any alternatives?
Thank you and best regards,
Serhii
PS. Just in case I will send my wfns to you via email (sorry if too spammy).
Ah, thank you, Tian Lu! Now i get it why it would crash.
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 found here.
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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