Multiwfn forum

Polarizability of a molecule in the excited state

dummy@example.com (sobereva) — Thu, 23 Apr 2026 02:15:11 +0000

Density=(Check,Transition=1) is incorrect. This keyword requests to generate transition density, which is not needed in the current situation.

Use: CAM-B3LYP/aug-cc-pVTZ TD(root=x) polar, where x is the index of the excited state of interest.

Issues with Hirshfeld-I charge calculation

dummy@example.com (sobereva) — Thu, 23 Apr 2026 01:58:47 +0000

1 l1.exe is an executable file of Gaussian package, it is indispensible when running Gaussian. Because GAUSS_EXEDIR environment variable was not defined, l1.exe cannot be found. The current issue comes from the fact that Gaussian was not properly installed on the machine actually used for Gaussian calculation.

2 You used a wrong input file. The input file for any wavefunction analysis must contain wavefunction information. For Gaussian users, .fch/fchk, .wfn and .wfx file can be used. Please check Section 2.5 of Multiwfn to gain basic knowledge about input file of Multiwfn.

deformation density analysis

dummy@example.com (sobereva) — Tue, 14 Apr 2026 22:08:26 +0000

Dear Thangavel,

Yes, some Multiwfn users have similar feedback. But implementation of sobEDA utilizes some special features of Gaussian, which may not be easily realized in ORCA and I don't have enough time to dive into it. However, if anyone is able to successfully create an ORCA-based sobEDA.sh script, it would be great and I definitively will promote it.

Best regards,

Tian

Frequency calculation in benzene dimer π–π stacking

dummy@example.com (alessiomacorano) — Tue, 14 Apr 2026 06:46:30 +0000

Dear Prof Tian Lu,

Thank you so much, this clears up the questions I had.

Thank you very much.

Alessio Macorano

Intramolecular sobEDA analysis

dummy@example.com (sobereva) — Fri, 10 Apr 2026 22:21:22 +0000

This will more or less introduce some artificial factors; however, by properly constructing the model dimer system, the artifical effect can be minimzed to a negligible extent. For example, one may need to perform constraint optimization to avoid occurrence of evident steric repulsion between the two fragments in the originally bonded region...

Franc-Condon calculation error: low vibronic progression

dummy@example.com (sobereva) — Wed, 08 Apr 2026 20:21:42 +0000

This is an example of using redim=block, the first and second modes are ignored.

%oldchk=S0_optfreq.chk
#P freq(FCHT,readfc,readFCHT) geom=check

S0->S1 vibronic absorption

  0  1

reddim=block
Spectrum=HWHM=250

S1_optfreq.chk

1 2

Discrepancy in Hirshfeld charges between ORCA 6.1 output and Multiwfn

dummy@example.com (sobereva) — Fri, 27 Mar 2026 21:25:24 +0000

ealanis wrote:

sobereva wrote:
atmraddens.f90 file can be found in the source code package of Multiwfn, in this file you can find "subroutine genatmradpos", which defines radial density for all elements. After replacing the existing data of Tb by the data in sphavgval.txt, you need to recompile Multiwfn to make the modification take effect.

Thank you, I really appreciate the guidance. The Ln complexes are trivalent though. Do I need to generate the reference densities in this Oxidation state, i.e. as Ln(III)? Or in the neutral ground state configuration.

must in the neutral ground state configuration, according to the definition of Hirshfeld method

How to export 3D grid data (not just visualization) in Multiwfn?

dummy@example.com (sobereva) — Wed, 25 Mar 2026 21:12:20 +0000

Hello,

You can use main function 5 of Multiwfn to calculate grid data for a real space function, then in the post-processing menu, you can choose to export the grid data as the very popular .cub file. See Section 4.5 of Multiwfn manual for examples.

NTOs from "plain text input"

dummy@example.com (Marlen) — Wed, 25 Mar 2026 12:15:29 +0000

Dear Professor Lu,

thank you very much for your answer again!

Best regards,
Roman

How to visualize ESP derived from multiwfn 3.7 in VMD2

dummy@example.com (CompChem2025) — Wed, 25 Mar 2026 05:46:58 +0000

Thank you Sir!

Calculating the Exciton Couplings using TrESP

dummy@example.com (sobereva) — Fri, 20 Mar 2026 01:06:23 +0000

The steps are seemingly correct.

Please note that when calculating the monomers in Gaussian, "nosymm" keyword should be used to prevent Gaussian from automatically reorientating the system coordinate, otherwise the coordinates of the monomers will finally overlap with each other, and thus the calculated exciton coupling will be completely wrong.

Basis functions for 6-31G* used to fit SMD

dummy@example.com (sobereva) — Thu, 19 Mar 2026 19:16:17 +0000

Please only focused on how /auto affects relative energies, e.g. reaction energies and barriers. If this change is indeed significant, perhaps /auto in Gaussian is not well compatible with pseudopotential basis sets, it is suggested to use an all-electron basis set for TM instead and then check if the influence by /auto is in a reasonable range.

Energy implementation of the ETS-NOCV analysis

dummy@example.com (sobereva) — Thu, 19 Mar 2026 00:23:38 +0000

It's true. The effect of this approximation is usually negligible.
If you want to obtain exact total orbital interaction energy, it is suggested to use sobEDA method (J. Phys. Chem. A 2023, 127, 7023−7035). The sum of all NOCV pair contributions may be scaled to the exact value to derive slightly more accurate contribution of each NOCV pair.

The composition of NOCV pairs

dummy@example.com (shtajner) — Tue, 17 Mar 2026 10:25:12 +0000

Thank you very much!

Advantages of (meta-)GGA functionals

dummy@example.com (sobereva) — Sun, 15 Mar 2026 20:56:48 +0000

Traditional pure functionals like PBE and TPSS nowdays have little value for calculating isolated systems, except for transition metal clusters. In addition, when PBE and TPSS are suitable for use, using r2SCAN instead is likely a better choice.