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str

Member

Registered: 2024-06-22

Posts: 9

Custom atomic wfn for promolecular analysis

Dear 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).

Last edited by str (2025-07-25 21:42:21)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,032

Website

Re: Custom atomic wfn for promolecular analysis

Dear Serhii,

For ORCA users, at the present, please just manually calculate all atomic .wfn files, and I suggest performing fractional occupied atomic .wfn file, in this case the somewhat artificial sphericalization is not needed. As an example, this kind of atomic .wfn file of oxygen can be calculated as follows

! B3LYP pcseg-1
%scf FracOcc true end
* xyz   0   1
O  0. 0. 0.
*

From the result you can see

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000     -19.223809      -523.1064 
   1   1.0000      -0.867475       -23.6052 
   2   0.3333      -0.233739        -6.3604 
   3   0.3333      -0.233666        -6.3584 
   4   0.3333      -0.233640        -6.3577 
   5   0.0000       0.800772        21.7901 
   6   0.0000       0.800840        21.7920 
...

It is evident that the only one beta 2p electron uniformly distributes on the three 2p orbitals, that means this atomic .wfn file is in perfect spherical configuration.

Best,

Tian

str

Member

Registered: 2024-06-22

Posts: 9

Re: Custom atomic wfn for promolecular analysis

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=ultrafine

Last edited by str (2025-07-26 19:02:52)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,032

Website

Re: Custom atomic wfn for promolecular analysis

I think the name of your atomic files is incorrect. Please exactly refer to the filenames in "examples\atomwfn\" folder. Also, the files should only be put into "atomwfn" subfolder in current folder. The "wfntmp" folder is automatically created by Multiwfn.

str

Member

Registered: 2024-06-22

Posts: 9

Re: Custom atomic wfn for promolecular analysis

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=ultrafine

Your 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.

Last edited by str (2025-07-27 16:17:44)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,032

Website

Re: Custom atomic wfn for promolecular analysis

Note that, for example, "C.wfn" should be "C .wfn"