Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Hello,
Please take care of the following points:
(1) As you can see from prompt, Multiwfn command was not found, that means Multiwfn has not been properly installed. Please check Section 2.1.2 on how to install Multiwfn under Linux. You need to guarantee that Multiwfn can be normally invoked using "Multiwfn" command (or "Multiwfn_noGUI" command if you use noGUI version of Multiwfn).
(2) G09 is not formally supported by sobEDA.sh, using G16 is strongly recommended.
(3) I didn't test sobEDA.sh in WSL, if it doesn't work finally, please use Linux machine, or install a Linux guest system using VMware virtual machine in Windows.
You need to modify "subroutine outwfx" in source code file fileIO.f90 of Multiwfn and recompile.
In this subroutine, please note lines including "if (MOocc(imo)/=0D0) " and "if (MOocc(imo)==0D0)", you can easily realize your aim by properly modifying corresponding parts.
%Chk=DPB_gr.chk
# B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read
FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene
0 1
SpecHwHm=400 SpecRes=20 InpDEner=0.133 Print=Matrix=JK
DPB_ex.chkDon't worry, you can input e.g. 0.002 in the text box of color scale of VMD and press ENTER button, it will take effect. Although then you will see 0.00, it doesn't matter, because the text box only show two decimal places.
Alternatively, you can use ESPiso_eV.bat along with ESPiso_eV.txt in "examples\drawESP\" instead of ESPiso.bat along with ESPiso.txt. In this case, the grid data of ESP exported by Multiwfn will be in eV, so you can input the color scale in VMD in a much larger magnitude.
Alternatively, you can use VMD command to directly set the color scale. In ESPiso.vmd you can find the following two lines, you can change the values and run them in VMD console window manually.
set colorlow -0.03
set colorhigh 0.03The new update of Multiwfn today brings an important new feature:
The electron density polarization analysis based on electron excitations proposed in J. Phys. Chem. A, 124, 633 (2020) has been implemented as subfunction 17 of main function 18. This method is able to provide very valuable insight into the nature of electron density polarization under an external perturbation (e.g. point charge), and can be used to study substitution effect, mechanism of electrophilic/nucleophilic reactions, atomic polarizability, and so on. See Section 3.21.17 of Multiwfn manual for introduction and Section 4.18.17 for example.
To force ORCA to optimize T1 in the case 2, you should add "irootmult triplet", then the optimization will only consider the triplet excited states.
I am not a NCIplot user. The NCI data exported by Multiwfn are exactly in line with the standard definition, see equations in Multiwfn manual (Section 3.23.1 of Multiwfn manual) and my reviews:
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems (2023), Comprehensive Computational Chemistry, Vol. 2 pp. 240-264. Oxford: Elsevier. DOI: 10.1016/B978-0-12-821978-2.00076-3 (preprint: //www.umsyar.com/attach/Visualizatio … ystems.pdf)
Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, ChemRxiv (2025) DOI: 10.26434/chemrxiv-2025-9t442
I also strongly suggest you reproducing the NCI examples given in Multiwfn manual, and then apply the analysis to your own system.
There is no any special prefactor like "100" in the outputted data of Multiwfn.
When you ask Multiwfn to export a text file, including the file exported by option "2 Output scatter points to output.txt in current folder", meaning of each column in the exported file is always very clearly shown on screen. Please carefully check these information on screen.
Transition density is very different to charge density difference, there is no direct relationship among them. Please check Section 3.21.1 of Multiwfn manual to understand definition of transition density.
To calculate electron density difference between S1 and T1 via Multiwfn, you should do:
(1) Using hole-electron analysis module (subfunction 1 of main function 18) to calculate electron density difference between S1 and S0, then export the grid data as CDD.cub and manually rename it as S1CDD.cub. See Section 4.18.1 of Multiwfn manual for example.
(2) Similarly, generate electron density difference between T1 and S0, and store as T1CDD.cub.
(3) Using Multiwfn to generate difference grid data between S1CDD.cub and T1CDD.cub (see the grid data mathematical operations exemplified in Section 4.13.2 of Multiwfn manual), then the grid data in memory will corresponds to electron density difference between S1 and T1. Then you can directly visualize it as isosurface map in Multiwfn.
As I mentioned in past posts, you may also perform NTO analysis for T1 and S1 respectively, if their hole-NTO happen to be similar, then you can simply visually compare electron-NTO of T1 and that of S1 to study electron transition in terms of orbital wavefunctions.
Please describe which quantum chemistry program and computational level you are using.
Multiwfn doesn't support wavefunction of VASP. Currently, for VASP users, Multiwfn can only do two kinds of analyses:
(1) Analyses solely based on geometries: Such as mIGM, IGM, promolecular NCI, van der Waals potentials, etc. See Section 2.9.3 of Multiwfn manual for full list. In this case, you can use POSCAR of VASP as input file.
(2) Analyses based on grid data, such as basin analysis, grid data manipulations (including calculating plane averaged curve, etc.), plotting plane map based on interpolation of 3D grid data, etc. The grid data can be loaded from such as CONTCAR, ELFCAR.
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.
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.
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.
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.
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.
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.
Unfortunately, MR-SF- and SF- variants of TDDFT have not been explicitly supported yet.
IOp(3/33=3) extralinks=L316 scf=conventional noraff
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.
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
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.
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.
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 2In 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
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
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.
If latest version of Multiwfn doesn't work, please send me your .out and .molden.input files to my E-mail, I will check.
Dear Saeed,
I think it is true.
Best,
Tian
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.
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/molIn 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.