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#1 Multiwfn and wavefunction analysis ? Unit of HDI and EDI ? 2022-01-19 13:44:29
- Usman Ali
- Replies: 1
Dear Tian Lu!
1. Here what should be the unit of hole delocalization index (HDI) and electron delocalization index (EDI)?
2. Why the values of HDI and EDI are in 2 decimal digits (two digits after decimal)?
3. Is it possible to obtain the three digits after decimal?
#2 Re: Multiwfn and wavefunction analysis ? Transition Density Matrix Elements analysis of Multiwfn ? 2021-12-21 03:43:34
Thank you very much.
#3 Re: Multiwfn and wavefunction analysis ? Transition Density Matrix Elements analysis of Multiwfn ? 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
#4 Multiwfn and wavefunction analysis ? Transition Density Matrix Elements analysis of Multiwfn ? 2021-12-20 03:09:45
- Usman Ali
- Replies: 4
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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23 28 0.000655
23 29 0.000454
23 30 0.000486
23 31 0.000140
23 32 0.000425
23 33 0.000399
23 34 0.003526
23 35 0.002187
23 36 0.001504
23 37 0.000342
23 38 0.002582
23 39 0.000358
23 40 0.001267
23 41 0.000665
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24 2 0.001791
24 3 0.001087
24 4 0.000068
24 5 0.000207
24 6 0.000222
24 7 0.000118
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24 11 0.000848
24 12 0.001288
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24 25 0.000325
24 26 0.000950
24 27 0.000148
24 28 0.000205
24 29 0.000054
24 30 0.000010
24 31 0.000181
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24 34 0.000138
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24 36 0.000034
24 37 0.000004
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24 39 0.000005
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24 41 0.000081
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25 2 0.000252
25 3 0.003963
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25 5 0.000337
25 6 0.000473
25 7 0.000049
25 8 0.001438
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25 10 0.000095
25 11 0.001295
25 12 0.000238
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25 16 0.000467
25 17 0.000863
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25 22 0.001030
25 23 0.001930
25 24 0.000325
25 25 0.001389
25 26 0.001357
25 27 0.000945
25 28 0.001074
25 29 0.000121
25 30 0.000248
25 31 0.000648
25 32 0.000028
25 33 0.000173
25 34 0.002172
25 35 0.000930
25 36 0.000793
25 37 0.000143
25 38 0.001292
25 39 0.000160
25 40 0.000670
25 41 0.000387
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26 3 0.002551
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#5 Re: Multiwfn and wavefunction analysis ? How do we calculate the local excitation and charge transfer ? ? 2021-10-26 05:59:06
Thank you very much. After a detailed questions my all the questions have been cleared and I have learned alot from your detailed answers. I can say this forum is really a great opportunity for all of us Multiwfn users. I have asked you many questions and you have responded all the answers in very humble way. Thank you soo much.
#6 Re: Multiwfn and wavefunction analysis ? How do we calculate the local excitation and charge transfer ? ? 2021-10-25 06:26:11
You statement is a bit too complicated and somewhat confused me. I would like to clarify a few key points:
(1)TDDFT calculation is performed based on ground state wavefunction, which is known as reference state. For a specific geometric structure, the S1, S2, T1, T2 ... excited states calculated by TDDFT are represented based on the same set of orbitals, namely ground state MOs, but their configuration coefficients are different. Assume that ground state electronic state is S0, then in IFCT analysis, if in the current case Exc. 2 corresponds to S2 and you selected it, then IFCT analysis will be performed for S0-S2 excitation.
(2)At different geometries, the ground state MOs are different. Hence, if you optimized S0, S1, S2 states... respectively, you will find the MOs recorded in the .fch files generated by these calculations are different. If two geometries differ with each other marginally, then their MOs should have very similar characters.
(3)IFCT can only be used to characterize vertical transition, it cannot be used for studying adiabatic transition. For example, you can use IFCT to analyze S0-S1 transition at S0 geometry, and you can also analyze S0-S1 excitation at S1 or other geometies, this depends on your practical purpose. For example, if you are interested in vertical absorption from S0 to S2 state at geometry of ground state S0, you should perform TDDFT calcluation at optimized S0 geometry, then in the IFCT analysis select "Exc. 2". Another example, if you want to characterize S1-S0 vertical emission at S1 geometry, you should optimized S1 first, then select "Exc. 1" in the IFCT analysis interface.
Using HOMO and LUMO to discuss transition character is highly deprecated. Since it is very rare that an electron excitation is fully dominated by HOMO-LUMO transition. Sometimes, even the lowest electron excitation may solely contributed to transition between other MOs, for example I found S0-S1 excitation of azobenzene at TD-PBE0/6-31G* level almost completely corresponds to HOMO-1 to LUMO transition.
Thank you for your response. I would like to clear my statement as I have optimized the different geometries like S0, S1, S2, T1, T2 and T3. After optimizing these different geometries, I have calculated their TDDFT with TDA-wb97xd/6-31g(d,p) keywords calculations for excited energy and for configuration coefficients. I have also calculated their NTOs with TDA keywords. I want to calculate the % CT and % LE for each excited state. I have also attached the one reference paper images for your understanding in which % CT and % LE have been calculated at different excited states. I have performed both vertical (optimized S0 geometry and then use this geometry as a reference to calculate the TDDFT calculations for S1, S2, T1, T2 and T3) and adiabatic (Optimized the S1, S2, T1, T2 and T3 excited states and then used S1 optimized geometry for calculations of S1 excited state TDDFT calculations and similarly S2 optimized geometry used for S2 TDDFT Calculations, T1 optimized geometry used for T1 TDDFT calculations ........etc) calculations. This was the confusion which I am facing during % CT and % LE charcters calculations during IFCT analysis because I am just finding there only three excited states and I am confused that either in every case I will use Excited State 1 aur different but you have make it clear that excited state 2 means S0->S2. I should repeat my question as I want to calculate the % CT and % LE at different excited states and I have the optimized geometries and their TDDFT calculations with vertical and adiabatic geometries. I hope now my question is clear and you can guide me in easiest way.
The most important point as you mentioned in (3) of your answer as if I want to calculate the S1->S0, then first I need to optimized the S1 geometry and then perform the TDDFT calculations. So, its means to calculate the % CT and % LE at this state I will use the .fchk file of TDDFT calculations based on S1 optimized geometry?
Secondly, If I will use the T3 optimzed geometry and perform the TDDFT calculations, so its means it will give me emission energy of T3->S0 then I want to calculate the % CT and % LE at this state T3 and my question is that in IFCT analysis I will select the Excited state 3?
Thank you soo much for your attentions and your time.
#7 Re: Multiwfn and wavefunction analysis ? How do we calculate the local excitation and charge transfer ? ? 2021-10-25 04:25:09
Usman Ali wrote:Although, I asked four questions at the same time but I hope you should respond me in details. I am very hopeful on having this forum for clearing my confusions and to complete the analysis.
Your response should be highly respected.
Thanks
1 If you partition the whole system as two fragments in IFCT analysis, assume that sum of charge transfer of 1->2 and 2->1 is e.g. 0.8, that means %CT is 80%.
2 You should always follow the prompt on screen, the prompt in each step is very clear. I strongly suggest you to reproduce the IFCT analysis in Section 4.18.8 of Multiwfn manual, you will learn the usage and basic idea of IFCT analysis.
3 MLCT and LMCT are only defined for transition metal coordinates. For other kinds of systems these words are inappropriate. For OLED, there is no transition metal atom and ligands at all.
4 I believe there is no evident confusion.The meaning of hole and electron has already been clearly described in Section 3.21.1, and MLCT is a well recognized concept, you can find abundant introductory materials via Google. MLCT(%) simply refers to CT(%) from metal (M) to ligands (L) during a specific electronic excitation.
Thank you for your answer. I have cleared my concept about %CT and %LE chracters calculations via IFCT method. Although it is great tool for analysis. I have question about IFCT calculations at different excited excited states as I have performed the Adiabatic calculations for different excited states like S1, S2, T1, T2 and T3 for OLEDs molecules. During the IFCT calculations for % CT and % LE, the excited states on the screen is always as Exc. 1, Exc. 2 and Exc. 3. As in the case of S1 TDDFT calculations, I select the Exc. 1 state for % CT and % LE results but in the case of S2, I have selected the Exc. 2 for %CT and %LE charcters but the results are huge different from S1 and S2 %CT and %LE charcters although the pictures of HOMO and LUMO at both excited state are nearly same not a much different. So, my question is that how we can perfomed the IFCT analysis for calculating the % CT and % LE charcters for different excited states?
Either for S1, we need to pick the Exc. 1 and S2, we need to pick the Exc. 2 results and so on?
Either in all case we will select the Exc. 1 does not matter which file we load for IFCT analysis as S1, S2, T1, T2 and T3 etc because if I pick the Exc.1 in different geometries analysis like S1, S2, T1, T2 and T3 then the results are nearly same and looking acceptable when we compare these results based on their molecular HOMO and LUMO orbitals pictures. I have also attached the screens shots of my questions. I have completely share the results for your clear understanding about my querries.
Kindly respond me in this regard.
#8 Re: Multiwfn and wavefunction analysis ? How do we calculate the local excitation and charge transfer ? ? 2021-10-21 04:19:45
The percentage of CT character can be characterized in many ways by Multiwfn, for example, see this part of Section 4.18.1 of Multiwfn manual on how to quantify it according to the data given by hole-electron analysis:
https://i.postimg.cc/PPnfdFJ5/Clipboard01.png
Note that the value of CT% is closely related to the definition of fragments. The acceptor and donor may be defined as the fragments in the analysis.
In addition, you can use the IFCT (interfragment charge transfer) analysis to obtain various details of charge transfer between fragments, see Section 4.18.8 of manual for examples.
In the table you mentioned, the question mark denotes that the magnitude of the corresponding quantity is not clear, it may be small and may be large, depending on practical situation.
I have read you response on this post which is likely of my interest. I have some confusions and questions regarding CT and LE percentage calculations. My first question is as you mentioned the table in MLCT % values are given, So I want to know how I can get this table as there is no output results during using the IFCT module of Multiwfn?
My second question is what will be the next step during using the IFCT module for calcuting CT and LE% in Multiwfn as I also attached the screenshot of my querry.
My third confusion is as you used MLCT and LMCT term for your response also in manual and also in reply of this post, so in our case as we are working on OLEDs then we will use the same term for calculating the CT and LE % ?
My last confusion is as you mentioned hole (Ru%), ele (Ru%) and MLCT (%) for explanation but it creates a confusion for beginers that what is simply the CT% and what will be the LE% for our calculations?
Although, I asked four questions at the same time but I hope you should respond me in details. I am very hopeful on having this forum for clearing my confusions and to complete the analysis.
Your response should be highly respected.
Thanks
#9 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2021-10-21 02:39:52
Thank you very much for your help. I have completed this analysis.
#10 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2021-10-19 02:15:44
Thank you soo much. After your detail guidance, I have found the Sm index for overlap. I would like to know that Sm value is in a.u units, So it would require to chnage this value into eV units or its should be use as such. Also, tell me which units are better for its explanation as it is not mentioned in mannual. The picture I send you before for reproductions of such results not explains any unit. Kindly guide me in this regard.
Thanks
#11 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2021-10-14 02:06:54
1 NTOs are orthogonal with each other, so it is obvious that overlap integral between two different NTOs must be an extremely small value (exactly zero, in principle). To reproduce the data in your photo, you should use hole-electron analysis module of Multiwfn and take Sm index:
https://i.postimg.cc/68FzFCXH/Clipboard01.png(screenshot of Section 3.21.1 of multiwfn manual)
See Section 4.18.1 of Multiwfn manual for example on how to use hole-electron analysis module.
2 You do not need to calculate NTO at all. In fact NTO doesn't work in many cases, it is very often to find there is no NTO pair dominates the excitation of interest. In contrast, the hole-electron analysis in Multiwfn is universal and rigorous, the overlap between hole and electron measured by Sm index can faithfully describe the overlap extent in any situation. See Section 3.21.1 of Multiwfn manual for theory of hole-electron analysis.
You can respectively optimize the S0, S1, T1 geometries, and at each geometry, perform hole-electron analysis to derive Sm index for S0-S1 and S0-T1 excitations, respectively.
Thank you very much for your answer. I can not clearly understand your mean in the last line as you said "just optimize the different geometries and at each geometry to drive the Sm index". You mean from optimized geomtries, I need to calculate their TDDFT calculations for excitations and then calculate their electron-hole overlap extent?
Secondly, you mentioned that NTO are not suitable for calculating the overlap extent so if I used the simple molecular orbitals like HOMO and LUMO for calculating the overlap extent, then even the results are very small as close to zero.
I think there is a confusion for my understanding, so could you please explain it in more details.
Thank you very much for this forum to help us.
#12 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2021-10-13 03:13:12
Hi,
You can firstly use Multiwfn to generate NTOs (see example in Section 4.18.4), then use main function 0 to find the index corresponding to the so-called HONTO and LUNTO (the energies printed on console window now correspond to NTO eigenvalues), and then use subfunction 10 of main function 200 to evaluate overlap integral between the two orbitals.
Best regards,
Tian
Hi
After reading your reply to the this post, I have calculated the overlap of hole and electron between the HONTO and LUNTO but the answer value which I got from the Multiwfn is very different from the result like 0.00000000... something like that. I want to know should we need to multiply or accomodate this value with any factor?
Secondly, I want to ask you that I want to calculate the overlap for different states with different geometries. So, I need to calculate the NTOs via guassian calculations for every state like S1 and T1 from different geometries like S0, S1, T1, T2, T3 etc. I have also attached the figures with this question. I want to perform the calculations given in the Table S1 of the picture 2 in this post. I should be respected for your guidance and response.
Thanks
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