Multiwfn forum / Multiwfn and wavefunction analysis

Mulliken Analysis on multiple MOs

dummy@example.com (dmpz) — Sun, 08 Oct 2023 09:30:01 +0000

Dear Tian,

Thank you for your guidance, I have a working script for this now.

Best,
dmpz

Calculating the volume of a molecule

dummy@example.com (sobereva) — Fri, 06 Oct 2023 23:45:17 +0000

The easiest and most recommended way: Boot up Multiwfn, load .fch file produced by Gaussian or PSI4, then input
12
6
Then you can find vdW volume (enclosed by isosurface of electron density of 0.001 a.u.) on screen, for example:
Volume: 177.09407 Bohr^3 ( 26.24263 Angstrom^3)

calculation of atoms in molecules dipole moment and polarizability

dummy@example.com (sobereva) — Wed, 04 Oct 2023 22:42:58 +0000

A code named GenLocDip is able to calculate local dipole moment based on Multiwfn.

Multiwfn also supports calculating polarizability contribution by atoms via integrating polarizability density in every atom space, but the result is dependent of the choice origin.

GNUplot command prompt

dummy@example.com (sobereva) — Sat, 30 Sep 2023 22:05:21 +0000

partha wrote:

Sir, After doing IRI analysis I obtain output .txt then copying IRIscatter.gnu to Gnuplot. then running gnuplot IRIscatter.gnu in GNUPLOT folder. I found gnuplot iriscatter.gnu
^
invalid command
What to do to view IRIscatter .ps.
Yours sincerely,
Partha

It is best to upload your screenshot. I can hardly understand your situation.

Crash of Mutiwfn when trying to graph an UV spectra from a STEOM calc

dummy@example.com (sobereva) — Wed, 20 Sep 2023 22:48:28 +0000

I have received your file, the reason comes from the fact that your output file is in UTF-16 encoding, however Multiwfn doesn't support this case. If you save the file as ANSI or UTF-8 encoding, then Multiwfn will be able to properly load content from the file and normally plot UV-Vis spectrum.

I don't know which shell did you use, if powershell was used, note that the default encoding is UTF-16. I highly recommend to use cmd instead.

Plotting ORCA ESD predicted spectrum

dummy@example.com (Abdullah) — Wed, 20 Sep 2023 13:43:22 +0000

Thank you, Prof. Tian Lu!

Restarting CP2K SCF Calculation with created .wfn by Multiwfn

dummy@example.com (sobereva) — Mon, 18 Sep 2023 19:23:52 +0000

Dear Lili Rassouli,

Please note that .wfn file of CP2K is completely different from the common .wfn file in the wavefunction analysis field. The .wfn file produced by CP2K calculation has a private format, and it is in binary form; in contrast, the .wfn file that can be loaded to / exported by Multiwfn is a plain text file. Multiwfn is unable to produce the private .wfn file of CP2K.

Best,

Tian

Prepare useful batch script file

dummy@example.com (sobereva) — Mon, 18 Sep 2023 19:21:39 +0000

partha wrote:

Sir, As per your instruction in Multiwfn mannual(4.2.5) you specify the VMD.bat file for easy plot high quality AIM topology in VMD visualization. But the VMD.bat is not found in script. Will you help.
Yours sincerely,
Partha

"examples\scripts\AIM.bat" can be found in Multiwfn binary package

MO, atoms, and basis function contributions to h-e distribution

dummy@example.com (sobereva) — Wed, 13 Sep 2023 13:47:12 +0000

Dear Maicon,

The negative value comes from the known theoretical deficiency of Mulliken population. If you are only interested in atomic contribution, I suggest using Hirshfeld method to evaluate the composition instead, Hirshfeld method is much more robust and the result is always nonnegative.

Best,

Tian

Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (Abdullah) — Thu, 07 Sep 2023 19:33:15 +0000

Can you please guide me to what is wrong with my calculation.

Energy difference of different spin states in Gaussian

dummy@example.com (Zubair Sadiq) — Thu, 07 Sep 2023 08:54:36 +0000

Thank You Dear Sir.

Question about electron-hole recombination heat map

dummy@example.com (sobereva) — Wed, 06 Sep 2023 15:19:06 +0000

If you hope to study the nature of a prominent absorption peak, usually you can check oscillator strength to identify the index of the excited state that maximally contribute to the peak, and then you can perform various analysis on that excited state via Multiwfn.

ESP calculation using total density cube file

dummy@example.com (sobereva) — Wed, 06 Sep 2023 15:14:38 +0000

Multiwfn doesn't support calculating ESP for periodic system. You have to use own capability of FHI-aims (I am not familiar with this code).

Is ODI an indication of degree of electron delocalization?

dummy@example.com (sobereva) — Tue, 22 Aug 2023 11:28:48 +0000

Electron distribution is directly characterized by total electron density, which is determined by all occupied orbitals. However, ODI is used to measure spatial extent of a specific orbital, therefore ODI is not a direct metric of overall electron distribution.

It is noteworthy that Multiwfn is able to calculate for all electrons, which is more closely related to spatial distribution of total electron density. See example in Section 4.300.5 of Multiwfn manual on how to calculate it, and see my blog article for discussion http://www.shanxitv.org/616 (in Chinese).

Problems crashing when trying to plot NICS 2d and 1d plots

dummy@example.com (sobereva) — Sat, 19 Aug 2023 20:46:30 +0000

Dear Aggy,

If the Gaussian input files were generated previously (i.e. not generated this time), and you have run them by Gaussian to obtain output files, there are two possible reasons of the crash:
(1) The Gaussian tasks were not finished successfully. Please manually check end of the output file to check this point.
(2) The input file you loaded into Multiwfn this time is different to that loaded previously, or the grid setting this time is different to the previous one, and thus Multiwfn is unable to load the expected number of Bq from the Gaussian output file.

If you really cannot find solution, please send your input file that loaded into Multiwfn, Gaussian output file (compressing it first), and all commands you inputted in Multiwfn to my E-mail, I will check (I am fully occupied recently, I can only reply E-mail at the end of this month).

Best,

Tian