Multiwfn forum

For a large ring, please only use multi-center bond order (alternatively, use AV1245), do not use multicenter DI (only supports up to 10 atoms). Your Multiwfn version is new enough.

Frankly speaking, I don't have any knowledge about TSCT and TBCT. The author Cheng Zhong had developed a script and shared in http://ccc.keinsci.com/thread-18597-1-1.html, which can realize this analysis. Please contact him via E-mail for more information about the script, or use Google translator to try to understand content of his post.

Hello,

I don't exactly know which data you are talking about, could you provide a screenshot?

Best,

Tian

Dear Sedsil,

Just put the three files in current folder, boot up Multiwfn and load any one of them, then enter main function 22, choose "2 Calculate various quantitative indices" to calculate various indices including condensed Fukui function, or choose "3 Calculate grid data of Fukui function, dual descriptor and related functions" to visualize Fukui function.

Best,

Tian

The energy level diagram was plotted manually by the authors (using such as powerpoint), not generated by Multiwfn.

Choose option "6 Disable labelling orbital indices" then replot.

Dear Camps,

When Multiwfn asks you to select a way to set up grid, you can choose option "8 Use grid setting of another cube file" and input path of an existing cube file, then the newly calculated grid data will share exactly the same grid setting with the existing cube file.

Best,

Tian

Dear Duc,

The atom indices in the two fragments are not contigouous. Please look at atom 198, it is in the large molecule, but it was set to fragment 2 (which should completely correspond to the small molecule).

In addition, implicit solvation model should not be used when performing sobEDA. The solvent contribution should be manually calculated, please check the paragraph "Solvation effect: influence of solvation effect on ..." in page 7025 of sobEDA original paper. In other words, sobEDA.sh can only be directly used to carry out energy decomposition analysis in gas phase.

Best,

Tian

A relatively easy way is:
(1) Using main function 5 to calculate grid data of electron density with grid quality as fine as possible
(2) Then enter main function 13, choose "15 If data value is within certain range, set it to a specified value", input 0,0.025, and then input 0. Now electron density lower than 0.025 a.u. has been set to zero.
(3) Finally, choose "17 Show statistic data of grid points in specific spatial and value ranges", then input "a", now the "Integral of all data" shown on screen is the number of electrons enclosed by the 0.025 a.u. isosurface.

The data obtained in the aforementioned way is calculated by uniform integration grids, note that if there are very heavy atoms, this integration will be inaccurate even if very fine grid is used because of the very sharp electron density around nuclei. In that case the best way of obtaining this quantity is using basin analysis module and use mixed-grid to perform the integration, but modification of source code is needed.

Dear Jean-Pierre,

Multiwfn doesn't support plotting different spectrum curves in different styles (solid, dash, dot, etc.) to distinguish them. You need to export the curve data and plot via e.g. Origin. Alternatively, manually using e.g. Powerpoint to indicate different curves by arrows and labels.

Best,

Tian

Dear aslozada,

I will incorporate your code into Multiwfn release several days later and let you know here.

Best,

Tian

Dear Georg,

Don't worry, you can safely use def2-TZVP for this case.

Best,

Tian

It should be "I .wfn" rather than "I.wfn"

Stress tensor analysis now is available:
http://sobereva.com/wfnbbs/viewtopic.php?id=1540

This option is not what you need in the present context. You should use "18 Plot (local) integral curve or plane-averaged in X/Y/Z direction"

Please check Section 4.13.6 of Multiwfn manual, there is an example of plotting charge displacement curve.

If you need to obtain "the point along z′ where the electron densities of the noninteracting fragments become equal.", you can use wavefunction file of fragment 1 to ask Multiwfn to plot plane-averaged curve of electron density of fragment 1, and then repeat the steps for fragment 2, and finally manually find the z' position by plotting the two curves together in e.g. Origin.