Transition Density Matrix Elements analysis of Multiwfn

Usman Ali · 2021-12-20 03:09:45

Hi Dr. Tian Lu!

Although the Multiwfn package is extremely of great importance in inter fragment charge transfer analysis (IFCT) but there is always a big reviewer's comments about the graphics provided by the Multiwfn mostly about the TDM heatmaps. I have tried alot to check that how we can edit the X, Y and Z-axis reading (to increase the font size, to change the font style and to increase the axis thickness).

Kindly tell me is there any source to do this like we can do in the case of UV-Visibile absorption spectra and also to save the text file to draw the spectrum in the origin with better styles.

Is there any way to solve the reviewer's comments on graphics provided by the Multiwfn?

Also guide us what information this text file provide us and how we can cite your article if we follow your guidelines by using any sobereva article rather than using software.
Can we cite your sobereva article?
I have also attached the Text file of this querry here.

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39 33 0.000001
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39 35 0.000039
39 36 0.000027
39 37 0.000011
39 38 0.000031
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40 1 0.004152
40 2 0.002707
40 3 0.002746
40 4 0.000074
40 5 0.000495
40 6 0.000455
40 7 0.000216
40 8 0.001524
40 9 0.001763
40 10 0.000294
40 11 0.002556
40 12 0.001273
40 13 0.000249
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41 19 0.000060
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41 22 0.000194
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41 29 0.000003
41 30 0.000027
41 31 0.000211
41 32 0.000015
41 33 0.000013
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sobereva · 2021-12-20 05:17:19

I don't well understand your meaning. As Multiwfn has already exported matrix data, you can replot the heat map using e.g. Origin, in which you can customize almost all plotting styles.

BTW: There have been numerous publications that employed Multiwfn to plot this kind of map, see below (incomplete list. You can find them in Google scholar). I don't know why review comment you, but you may cite some of them in your reply to demonstrate the usefulness and reasonableness of this Multiwfn function.

Density functional theory study of donor–acceptor conjugated polymers with substituent effect
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells
Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells
Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells
DFT Molecular Modeling Studies of D-π-A-π-D Type Cyclopentadithiophene-Diketopyrrolopyrrole Based Small Molecules Donor Materials for Organic Photovoltaic Cells
Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives
End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach
Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications
Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers
Exploration of efficient electron acceptors for organic solar cells-rational design of indacenodithiophene based non-fullerene compounds
Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells
Photoinduced charge transfer in one-photon and two-photon absorption of C2N-Effects of edge-modified with oxygenated groups
Photoinduced charge transfer in two-photon absorption
Photovoltaic investigation of CPDT based small molecule for BHJ OSC devices
Physical Mechanisms on Plasmon-Enhanced Organic Solar Cells
Predicting the substituent effects in the optical and electrochemical properties of N,N′?substituted isoindigos
Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application-A DFT study
Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells
Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells
Theoretical design of D-π-A system New dyes candidate for DSSC application
Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications
Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells
Tuning the Optoelectronic Properties of Naphthodithiophene (NDT) for Designing of A-D-A Type Photovoltaic Materials
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell
Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s

Usman Ali · 2021-12-20 08:01:28

There is no issue with this heatmap in sense of presentation. I have also published many articles including this heatmaps and the above mentioned reference list also has my publications references. The only issue which often I met is the font size and style at the axis ends. Although, I have solved this issue many times to increase the sharpness of this heatmap in image form but as we edit the picture with different editing tools, the actuall resolution of the image has been decreased. You have mentioned the replot this heatmap in origin again, do you have any guiding article about this or any guidelines which deals how to replot this heatmap again in Origin with more resolution?

Please if you have guidelines about replot this heatmap in origin then share with us.

Thanks in Advance for your response

Last edited by Usman Ali (2021-12-20 08:05:43)

sobereva · 2021-12-20 09:10:26

I just updated Multiwfn on Multiwfn website, please have a try. Now, in the interface of plotting TDM, new options 10 and 11 are available for changing label size and number of decimal places of Z-axis labels; in addition, option 7 has been extended, now it can also set stepsize between labels of Z-axis. I think this improvement should meet your requirement and you will no longer need to manually edit the map.

Usman Ali · 2021-12-21 03:43:34

Thank you very much.

Multiwfn forum

#1 2021-12-20 03:09:45

Transition Density Matrix Elements analysis of Multiwfn

#2 2021-12-20 05:17:19

Re: Transition Density Matrix Elements analysis of Multiwfn

#3 2021-12-20 08:01:28

Re: Transition Density Matrix Elements analysis of Multiwfn

#4 2021-12-20 09:10:26

Re: Transition Density Matrix Elements analysis of Multiwfn

#5 2021-12-21 03:43:34

Re: Transition Density Matrix Elements analysis of Multiwfn

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