Multiwfn forum

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.

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.

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.

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

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.

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.

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

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.

Dear Saeed,

I think it is true.

Best,

Tian

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.

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.

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.

I agree

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.

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.