<![CDATA[Multiwfn forum]]> - //www.umsyar.com/wfnbbs/index.php Sat, 23 Nov 2024 11:14:28 +0000 FluxBB <![CDATA[Multicenter Bond Index for aromatic macrocycles]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1557&action=new Please read Section 3.11.10 of Multiwfn manual, the theoretical background has been carefully introduced.

]]> Sat, 23 Nov 2024 11:14:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1557&action=new <![CDATA[Calculating the contributions of TSCT and TBCT in a molecule]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1558&action=new 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.

]]> Fri, 22 Nov 2024 21:34:50 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1558&action=new <![CDATA[regarding conceptual dft analysis and "orbital weighted" indicators]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1556&action=new I don't know why you intend to use a very small delta value, perhaps you only want to consider the contribution from the "most" frontier MO? If yes, you can gradually decrease the delta value from the default value 0.1 a.u., each time you can choose "5 Print current orbital weights used in orbital-weighted (OW) calculation" to check the weights.

Taking examples\benzene.fch as example, if the delta is decreased to 0.01 a.u., you will see the following output after choosing option 5

10 Highest weights in orbital-weighted f+
Orbital    22 (LUMO  )   Weight:  50.00 %   E_diff:     3.410 eV
Orbital    23 (LUMO+1)   Weight:  50.00 %   E_diff:     3.410 eV
Orbital    24 (LUMO+2)   Weight:   0.00 %   E_diff:     5.656 eV
Orbital    25 (LUMO+3)   Weight:   0.00 %   E_diff:     7.147 eV
Orbital    26 (LUMO+4)   Weight:   0.00 %   E_diff:     7.147 eV
Orbital    27 (LUMO+5)   Weight:   0.00 %   E_diff:     7.789 eV
Orbital    28 (LUMO+6)   Weight:   0.00 %   E_diff:     8.202 eV
Orbital    29 (LUMO+7)   Weight:   0.00 %   E_diff:     8.202 eV
Orbital    30 (LUMO+8)   Weight:   0.00 %   E_diff:     8.389 eV
Total weight of above listed orbitals: 100.00 %

10 Highest weights in orbital-weighted f-
Orbital    21 (HOMO  )   Weight:  50.00 %   E_diff:    -3.410 eV
Orbital    20 (HOMO-1)   Weight:  50.00 %   E_diff:    -3.410 eV
Orbital    19 (HOMO-2)   Weight:   0.00 %   E_diff:    -5.924 eV
Orbital    18 (HOMO-3)   Weight:   0.00 %   E_diff:    -5.924 eV
Orbital    17 (HOMO-4)   Weight:   0.00 %   E_diff:    -6.498 eV
Orbital    16 (HOMO-5)   Weight:   0.00 %   E_diff:    -8.011 eV
Orbital    15 (HOMO-6)   Weight:   0.00 %   E_diff:    -8.011 eV
Orbital    14 (HOMO-7)   Weight:   0.00 %   E_diff:    -8.639 eV
Orbital    13 (HOMO-8)   Weight:   0.00 %   E_diff:    -9.084 eV
Orbital    12 (HOMO-9)   Weight:   0.00 %   E_diff:   -10.752 eV
Total weight of above listed orbitals: 100.00 %

Clearly, now only the degenerate two HOMOs and the two LUMOs contribute to orbital weighted Fukui function or dual descriptor.

Best,

Tian

]]> Thu, 21 Nov 2024 21:37:06 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1556&action=new <![CDATA[Forcing cubes with same grid]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1552&action=new Thanks by your answer.

Following your advice, I could generate the cubes, all with the same grid, kudos.

I think I am missing something here ;(
My A system has 144 atoms (representing the complex B+C). The B system has 140 and the C system has 4. The cube files are from the electron density, all created with the same grid (following your tip).

I want to plot the cube for A-B. I calculate the difference within Multiwfn, and the generated cube is similar to the A system.

If I try to use cubeman to calculate the subtraction A-B, but I got an error message about the wrong number of atoms.

Thanks in advance.

Camps

]]> Tue, 19 Nov 2024 19:46:39 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1552&action=new <![CDATA[Stress tensor analysis now is available in Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1540&action=new Professor Tian, thank you very much.

The Multiwfn source code 3.8 (dev) Upload [2024-Nov-13] was uploaded to  https://github.com/aslozada/Stress_tensor/

Best regards,

Asdrubal Lozada

]]> Tue, 19 Nov 2024 10:03:40 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1540&action=new <![CDATA[on Fukui functions-hirshfeld charge]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1555&action=new 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

]]> Mon, 18 Nov 2024 21:21:25 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1555&action=new <![CDATA[FOD analysis has been supported in Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1554&action=new Fractional occupation number weighted electron density (FOD) proposed by Grimme is an important and very convenient method to visually detect and quantify static correlation, this method has been supported by Multiwfn since the version updated on 2024-Nov-13. Please check Section 4.A.7 of new Multiwfn manual for introduction and how to perform the analysis.

Note only for isolated systems, but also for periodic systems this method can be used, molden file produced by CP2K should be used in the latter case.

]]> Sat, 16 Nov 2024 20:02:31 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1554&action=new <![CDATA[Photoinduced Charge Transfer Analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1487&action=new Thank you very much for your response.

]]> Sat, 16 Nov 2024 11:21:18 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1487&action=new <![CDATA[How to find method/basis for an existing WFN file?]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1553&action=new Dear Tian,
Thank you very much.

Sincerely,
Saeed

]]> Thu, 14 Nov 2024 23:06:47 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1553&action=new <![CDATA[sobEDA analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1546&action=new Dear Prof. Lu

Thank you so much for your response. I have remove the CPCM model. The dispersion energy was missing because I forgot to include keword p at the input line.

Agian, thank you so much. It works for me now.

Best regards,
Duc

]]> Mon, 11 Nov 2024 23:15:41 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1546&action=new <![CDATA[Calculation of rho, grad(rho) and lap(rho)]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1551&action=new Thank you Tian,
I will do as you said and get back to you if I face any problems.

Thanks again
Prasanta

]]> Sun, 10 Nov 2024 08:58:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1551&action=new <![CDATA[Sum of electron density inside an ED isosurface]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1549&action=new Thank  you. For both water and aniline (at the B3LYP/6-31G(d,p) level of theory), the 0.025 electrons per Bohr^3 surface encompasses about 91% of the electron density.

]]> Sat, 09 Nov 2024 19:48:02 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1549&action=new <![CDATA[Calculation of electrostatic potential when using basis with pseudopot]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1550&action=new Hello,

Multiwfn is able to correctly calculate ESP when fch file was generated with use of ECP. Don't worry about it.

best,

Tian

]]> Sat, 09 Nov 2024 10:01:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1550&action=new <![CDATA[Add marks on curve or graphe]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1548&action=new 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

]]> Thu, 07 Nov 2024 13:50:08 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1548&action=new <![CDATA[ETS-NOCV and diffuse basis functions]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1544&action=new Dear Professor Lu,

This is good news! It saved my day!

Kind regards, Georg

]]> Sun, 03 Nov 2024 10:36:32 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1544&action=new