Multiwfn forum

How to get this png

dummy@example.com (Akef) — Sun, 16 Jul 2023 10:18:37 +0000

Thanks a lot. Yes it is.

NMR Spectra Simulation Gaussian 16

dummy@example.com (sobereva) — Fri, 14 Jul 2023 21:34:20 +0000

Dear Alessio Macorano,

Just write net charge and spin multiplicity in .gjf file according to actual situation. If ethyl acetate is not deprotonated, they should be 0 1, while if it has deprotonated, they should be -1 1.

Best,

Tian

MO coefficients by Mulliken Decomposition Method

dummy@example.com (sobereva) — Fri, 14 Jul 2023 01:47:22 +0000

In fact there is no atomic coefficients, only coefficient of basis functions in MOs can be obtained.

If they discussed contribution of atoms to HOMO, or equivalently, studied composition of atoms in HOMO, you should perform orbital composition analysis, namely the function you mentioned. Currently I don't have enough time to carefully look at that paper, you may contact corresponding author. Please first guarantee that the calculation level and geometry you used are exactly identical to those in their study.

Installing Multiwfn on Linux Mint 20.1 Xfce

dummy@example.com (sobereva) — Thu, 13 Jul 2023 11:21:28 +0000

baymor wrote:

How to install Multiwfn on windows?

Please check Section 2.1.1 of Multiwfn manual. Briefly speaking, you do not need to install, just decompress the package and use it.

Question on the calculation of hydrogen bond strength

dummy@example.com (sobereva) — Wed, 12 Jul 2023 19:38:18 +0000

Please compress your wavefunction file and then send it to my E-mail, I will check. Please also attach Gaussian input file.

ESP area around selected point and maximum not equal

dummy@example.com (sobereva) — Wed, 12 Jul 2023 02:10:18 +0000

Yes, option 14 aims for this purpose.

Multiwfn crashes when I upload CP2K generated wfn

dummy@example.com (sreenithya) — Tue, 11 Jul 2023 10:05:06 +0000

Thank you Tian Lu

Questions on the Mulliken charge at excited states

dummy@example.com (sobereva) — Fri, 07 Jul 2023 01:31:09 +0000

Possible reasons:
(1) "cfgcrossthres" in settings.ini is not small enough
(2) IOp(9/40=4) is still inadequate to print enough coefficients
(3) In the case of TD, Gaussian employs different treatment w.r.t. Multiwfn to consider the de-excitation configurations during constructing density matrix.

good practice in computing atomic free volume and polarizability

dummy@example.com (amin.alibakhshi@hotmail.c) — Tue, 04 Jul 2023 11:56:55 +0000

Dear all,
I recently tried to use Multiwfn to compute C6 parameters based on Tkatchneko-Scheffer method. Nevertheless, for the same dataset, the values I get are found to be by a factor of two less accurate than what they reported in their original paper.
The reason seems to be due to the computation of free atom volumes either via G16 or the default free atom spherical average densities hard-coded in Multiwfn (the same issue also has been discussed for Q-Chem code https://manual.q-chem.com/5.4/sect_TS.html)
For that, I would be so thankful for some hints for good practice in computations leading to more accurate estimation of free-atom volumes for open-shell atoms, specifically about using symmetry or not, computing based on restricted open-shell or unrestricted, and setting initial guesses.
Thank you in advance and best regards,
Amin

Polar/Nonpolar surface area

dummy@example.com (sobereva) — Mon, 03 Jul 2023 15:24:32 +0000

Dear Mostafa,

It is based on my experience, I found this is a meaningful threshold by studying ESP of many representative molecules.

More discussion can be found in my blog article: http://www.shanxitv.org/518 (written in Chinese)

Best,

Tian

Problem with the Linux package

dummy@example.com (moabe) — Tue, 27 Jun 2023 21:08:08 +0000

It's working. Thank you very much.

magnetic component of a transition

dummy@example.com (sobereva) — Mon, 26 Jun 2023 11:35:29 +0000

RGUceda wrote:

Hello again
I have a new question, regarding the magnetic and electric moments of the transition. When I obtain the module of the magnetic moment with the option that you told me, everything has the same phase, which makes sense due to the definition of the option (4: Norm, sqrt(x^2+y^2+z^2) ). However, when an analogous procedure is followed for the electric momentum, the .cub shows positive and negative densities. Why this difference between one moment and another?
Thanks in advance

The norm of transition electric dipole moment density was implemented with a different definition. I just updated Multiwfn on its website today, now the definition is consistent with the norm of transition magnetic dipole moment density, it is positive everywhere.

Acceleration calculation

dummy@example.com (gloria) — Mon, 26 Jun 2023 08:06:15 +0000

Thanks a lot, Tian!
Have a nice day!

Gloria

Atomic effective volume, free volume and polarizability

dummy@example.com (naser) — Wed, 21 Jun 2023 08:21:10 +0000

Dear Tian,

Thank you very much for your quick response. That was very useful.

With best regards,

Naser

Is there a testsuite that can validate the build?

dummy@example.com (sobereva) — Wed, 21 Jun 2023 05:44:53 +0000

yurivict wrote:

Hi Tian,
The source tarball has no file with the name CH3CONH2.fch
I found this file in the GitHub project https://github.com/stecue/gMultiwfn but this project is outdated, it is not at version 3.8

Yuri

Dear Yuri,

You can find example files in binary package of Multiwfn.