Multiwfn forum

Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

You are not logged in.

#1 Re: Multiwfn and wavefunction analysis » ELF basin populations and grid quality, use of solvent » 2025-03-31 10:52:17

If you use a large-core ECP, then there will only be valence ELF basins. If a small-core ECP is used, core basins will also be present, which correspond to subvalence shell electrons. You can use option 0 in basin analysis module to visualize the basins to better understand their characters.

#2 Re: Multiwfn and wavefunction analysis » ELF basin populations and grid quality, use of solvent » 2025-03-31 09:17:28

It is found to be a bug, I have fixed it, please download the latest version from Multiwfn website. Thank you for bringing this bug to my attention.

#3 Re: Multiwfn and wavefunction analysis » ELF basin populations and grid quality, use of solvent » 2025-03-30 12:58:39

You Google driver only contains Be2Br6_vacuum_high.log, I don't find .wfn file.

.wfn file produced under implicit solvation model can be normally analyzed by Multiwfn.

ELF gradient is calculated analytically in Multiwfn.

#4 Re: Multiwfn and wavefunction analysis » ELF basin populations and grid quality, use of solvent » 2025-03-30 09:08:51

Integration of ELF basins in Multiwfn is carried out based on uniform grids. However, for very heavy atoms, because electron density around their nuclei varies very sharply, it is impossible to accurate integrate core ELF basins based on the uniform grids, even if lunatic quality grid is used. Since core basin is usually not of chemical interest (and if they are accurately integrated, then their populations must be very close to integer, that means you can easily predict their populations without any calculation), you can only focues on valence basins. Alternatively, using pseudopotential for these heavy atoms, then at least innermost ELF basins will not be presented.

It is fully possible to use implicit solvation model when generating wavefunction files.

#5 Re: Quantum Chemistry » ESP of a charged molecule » 2025-03-30 09:00:27

The unit of ESP directly generated by Multiwfn is independent of charged state of the system. Only when you ask Multiwfn to export surface extrema or vertices as pdb file (in which B-factor field records ESP), the unit will be different for neutral and charged systems, because for charged systems, the ESP value on vdW surface is significantly larger than neutral systems, while the number of columns for recording B-factor in pdb format is very limited, so eV should be used instead of kcal/mol in this situation.

You can easily manually convert the unit. In addition, if you choose option "8 Export all surface vertices and surface extrema as vtx.pqr and extrema.pqr", then ESP will always be recorded in a.u. in the exported files, irrespective of charged state.

#6 Re: Quantum Chemistry » ESP of a charged molecule » 2025-03-29 04:51:16

For a charged system, you should manually modify upper and lower limits of color scale in VMD, so that different colors can distinguish ESP in various surface areas. It is irrelevant to setting of Multiwfn.

#7 Re: Multiwfn and wavefunction analysis » GAMESS TDA-DFT Support » 2025-03-27 04:00:58

Unfortunately, MR-SF- and SF- variants of TDDFT have not been explicitly supported yet.

#9 Re: Multiwfn and wavefunction analysis » Issue with Obtaining Promolecule Energy in sobEDA » 2025-03-26 11:57:07

You understanding is correct, an IOp is used to suppress orthogonalization. I didn't notice any freely available program that can suppress the orthogonalization...but I believe there should exist.

#10 Re: Multiwfn and wavefunction analysis » GAMESS TDA-DFT Support » 2025-03-25 14:10:29

Dear Zander,

In fact TDA case is supported. Previously I didn't explicitly test compatibility with TDA, I just made a test, Multiwfn load the information correctly.

Best,

Tian

#11 Re: Multiwfn and wavefunction analysis » EDA calculation is not going to complete » 2025-03-25 13:27:02

I just updated sobEDA tutorial package (//www.umsyar.com/soft/sobEDA_tutorial.zip), Section 6 is added to sobEDA_tutorial.pdf, which discussed how to solve SCF non-convergence problem.

#12 Re: Multiwfn and wavefunction analysis » EDA calculation is not going to complete » 2025-03-24 09:21:59

sobEDA is not compatible with scf=qc. Also, scf=qc is rarely useful. There are many possible ways to solve SCF unconvergence problem in Gaussian, see my blog article //www.umsyar.com/61 (written in Chinese, please use Google translator)
Note that there are many EDA methods, when sobEDA is used, please clearly mention its name.

#13 Re: Multiwfn and wavefunction analysis » Having trouble loading molecular list file in EDA » 2025-03-22 23:59:38

This is not molecular list file, but molecular definition file.

Molecular list file looks like this:

The content of the file should look like this:
C:\mol1_phenol.txt 1
C:\mol2_H2O.txt 4
C:\HCl.txt 2

In which, such as C:\mol1_phenol.txt, is molecular definition file. Please check example of EDA-FF in Section 4.21.1 of Multiwfn manual for more information.

Also please note that Mulliken atomic charges represent electrostatic interactions very poorly, please use electrostatic potential fitting charges (e.g. CHELPG, MK) instead, see the EDA-FF example.

I strongly suggest reading my review article about atomic charges to comprehensively understand relevant knowledge: //www.umsyar.com/attach/partial_charges_preprint.pdf

#14 Re: Quantum Chemistry » Sigme- or Pi-hole characterization with Laplacian of Rho » 2025-03-22 23:48:52

Dear Saeed,

I suggest try to use ELF or LOL isosurface.

To represent hole by isosurface of Laplacian of rho, the precondition is that Laplacian of rho is able to exhibit the region where electron density concentrates (e.g. lone pair and covalently bonding regions), but it often fails for elements with large atomic radius, such as Sn.

Best,

Tian

#15 Re: Multiwfn and wavefunction analysis » Multiwfn crashes during electron excitation analysis » 2025-03-22 13:28:00

I don't find any problem when entering the hole-electron analysis function:

 Please input path of Gaussian/ORCA output file or plain text file, electron excitation information will be loaded from this file
 e.g. C:\lovelive\sunshine\yosoro.out
 Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded
C:\Users\sober\Desktop\antr_multi.out
 Note: This file is recognized as an ORCA output file
 There are   30 excited states, loading basic information...

 Summary of excited states:
 State:    1    Exc. Energy:   3.380 eV   Multi.: 1    MO pairs:   32390
 State:    2    Exc. Energy:   3.927 eV   Multi.: 1    MO pairs:   24964
 State:    3    Exc. Energy:   4.599 eV   Multi.: 1    MO pairs:   31795
 State:    4    Exc. Energy:   4.879 eV   Multi.: 1    MO pairs:   29169
...

Please use latest version of Multiwfn. Very old version may be not well compatible with ORCA 6.

#16 Re: Multiwfn and wavefunction analysis » Multiwfn crashes during electron excitation analysis » 2025-03-22 10:30:39

If latest version of Multiwfn doesn't work, please send me your .out and .molden.input files to my E-mail, I will check.

#18 Re: Multiwfn and wavefunction analysis » Problem in EDA analysis » 2025-03-20 23:18:20

Never use SDD (the built-in version in Gaussian) for main group elements, which lacks of polarization functions, making the result fairly poor. In addition, B and Al are not heavy elements, there is no benefit in using a pseudopotential basis set for them. If you are not very familar with basis sets, I suggest simply using def2 series of basis set.

#19 Re: Multiwfn and wavefunction analysis » Problem in EDA analysis » 2025-03-20 08:27:44

I recalculated your system using def2-SVP for C, O, Ga, only Mn use SDD. The sobEDA result looks normal:

Total interaction energy:  -1831.63 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els):   -935.60 kcal/mol
Exchange (E_x):    -36.20 kcal/mol
Pauli repulsion (E_rep):    170.01 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep):    133.81 kcal/mol
Orbital (E_orb):  -1002.25 kcal/mol
DFT correlation (E_DFTc):     -7.54 kcal/mol
Dispersion correction (E_dc):    -20.05 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc):    -27.59 kcal/mol

In the template.gjf you sent to me, Ga uses SDD. The key reason for your weird result I think is the SDD basis set embedded in Gaussian is too poor for Ga, there is even no d polarization function. Even def2-SVP is much better (at least there are d polarization functions). So, my suggestion is never using SDD for Ga, In, Tl, just using def2-TZVP for them like C and O.

#20 Re: Multiwfn and wavefunction analysis » Problem in EDA analysis » 2025-03-20 02:28:44

I don't know how did you perform the EDA analysis, do you mean sobEDA? Please upload or send me input files and output file for checking. For a chemical bond, Pauli repulsion is always large, it should never be zero.

#21 Re: Quantum Chemistry » An unexplainable observation in the EDA » 2025-03-14 16:14:03

If sigma-hole acts as the Lewis-acid in the electrostatic interactions, atomic charge is useless, because it is unable to reflect strength of sigma-hole. Using the ESP maximum value at the sigma-hole position derived by Multiwfn to discuss is much more useful.

#22 Re: Quantum Chemistry » Gromacs itp file error » 2025-03-13 17:37:48

atomtype opls_800 is involved in your topology file, while it was not defined in [ atomtypes ] field, so you need to add its definition to [ atomtypes ] field.

#23 Re: Multiwfn and wavefunction analysis » Error molden file » 2025-03-11 12:52:09

Please make sure that you have properly configured running environment according to Section 2.1.2 of Multiwfn manual. Without the configuration, Multiwfn can only utilize very limited memory and must be crash when loading a large wavefunction file.

#24 Re: Quantum Chemistry » Issue with High K*K Value in Orca 6.0 ESD Calculations » 2025-03-11 12:48:51

I don't have much experience in using ESD module. I would like to suggest you to post the question on "quantum chemistry" board of my computational forum: http://bbs.keinsci.com/forum-103-1.html. A Chinese ORCA developer wzkchem frequently replies ORCA questions in this forum in detail. Signing up and posting in this forum are very easy, and using English to describe question is welcomed.

#26 Re: Multiwfn and wavefunction analysis » Electron Density Surfaces For Individual Localised Orbitals » 2025-03-09 22:12:49

Usually rho=0.002 a.u. is used to define the vdW surface in condensed phase, it is larger than 0.001 a.u. because there are mutual penetrations between molecular vdW surfaces.

#27 Re: Multiwfn and wavefunction analysis » Electron Density Surfaces For Individual Localised Orbitals » 2025-03-08 17:16:21

1 It is also applicable to a molecule without symmetric density distribution. See the equations used by this function in Section 3.200.5 of Multiwfn manual, they are universal.

2 Yes, it is easy. When you plot curve, plane and isosurface maps by main functions 3, 4, and 5, respectively, you can also choose "44 Orbital probability density" as the function to be plotted.

#28 Re: Multiwfn and wavefunction analysis » Assistance in Visualizing Specific Interactions in NCI Analysis » 2025-03-05 20:32:55

Dear Lukhmanul Hakeem K.,

I strongly suggest using IGMH instead of RDG, please check original paper of IGMH and my recent reviews:
Tian Lu, Qinxue Chen, J. Comput. Chem., 43, 539 (2022) DOI: 10.1002/jcc.26812
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems. In Comprehensive Computational Chemistry, vol. 2, pp. 240-264. Oxford: Elsevier (2024) DOI: 10.1016/B978-0-12-821978-2.00076-3
Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, ChemRxiv (2025) DOI: 10.26434/chemrxiv-2025-9t442

IGMH allows you to define fragments, you can only choose to visualize interactions between specific fragments, it is quite clear and convenient. Detailed tutorial of performing IGMH analysis via Multiwfn is: //www.umsyar.com/multiwfn/res/IGMH_tutorial.zip

Frankly speaking, since IGMH and IRI are available in Multiwfn, RDG becomes much less useful.

Best regards,

Tian

#29 Re: Multiwfn and wavefunction analysis » CVB Index » 2025-03-05 20:12:40

In my opinion, if the CVB index is used to measure H-bond strength, "lowest value of the ELF for which all the core basins of the complex are separated from the valence" may not be the most reasonable way of defining ELF(C-V), because the role of donor atom and that of acceptor atom is very different in a H-bond, not only the hydrogen involved in the H-bond is bonded to the donor, but also ELF(DH-A) fully distinguishes donor and acceptor. Correspondingly, the ELF(C-V) should be an exclusive property of the donor side, and hence it is explicitly referred to as ELF(C-V,D) in the output of CVB index calculation function of Multiwfn.

Although the implementation of CVB index in Multiwfn is not exactly in line with the authors' original defintion for some systems, I think it is the most logically acceptable.

Board footer

Powered by FluxBB

Baidu
map