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Sir, now i understand it. Thank you very much!
Tian lu, thank you for your response! One question: for the second method, shouldn't i measure the charge in the carbon, in which the OH group is attached, without the OH group?
For example: without the OH group, the charge of the carbon is -0.02. But after attaching the OH group, this same carbon has 0.065 charge (i used the method you mention in "2" for both structures). So, wouldn't the charge transfer be 0.085, from the carbon to the OH group?
I am studying the PDOS (Partial Density of States) of a graphene oxide structure, with only hydroxyl groups.
To study the PDOS, it's useful to evaluate the charge transfer from the carbon to the OH functional group.
I understood how to perform the charge density difference map in a excitation process. But in my case, i just want to evaluate how the electron density is distributed towards that OH group.
1) Can i obtain the isosurface of charge density difference, in my case, using the method in 4.18.3 section.
2) Can i measure the amount of charge transfer (Q) from the carbon to the OH group using Multiwfn? I couldn't find something about this in the manual.
Yes, i chose the first excited state. I was using the fchk and output file from a absorption calculation, which i don't think it was correct for the analysis, right? I am now optimizing the excited geometry to do this analysis properly.
Just one more question, if i have a anti-kasha result, should i just choose another excited state?
I am trying to analyse the electron-hole population for a pure graphene quantum dot (no functional group) and a graphene quantum dot with hydroxyls. I used M062X/6-31+G(d,p), and the hirshfeld method to calculate the electron-hole overlaps. To achieve this i used the output of the absorption calculation, which i used the following input, for both structures
#p td=(nstates=100, singlet) m062x/6-31+G(d,p) gfinput pop=FULL IOP(9/40=4) density=current
The result of the overlaps between electron and hole was higher for the pure graphene. And the transition dipole moments were:
Transition dipole moment in X/Y/Z: -0.001971 -2.531006 -0.000003 a.u. (Pure graphene)
Transition dipole moment in X/Y/Z: 0.090665 0.026479 0.361728 a.u (Graphene with OH group)
But the experimentation shows that functionalized graphene has a higher fluorescence intensity. I have two questions:
1) I should've used the output of the fluorescence for this analysis?
2) The negative transition dipole moment of graphene means that the graphene with the OH graphene would have higher fluorescence intensity?
Thank you very much for your help, Mr. Tian Lu!
I am trying to analyze the orbitals that are involved in the absorption transitions of my TD-DFT analysis.
I used m062x/6-31G(d,p), under TD-DFT, to obtain the absorption spectrum of my molecule.
But i want to analyise, for example, if the transition in a certain wavelength is of the type "n->pi* or "pi->pi*".
Can the multiwfn do this type of analysis?
Now it is very clear to me.
Thank you very much, sir!
Sir, you answer helped me greatly. Thank you very much!
Just one more question, if you could answer me. When i make a DOS/PDOS graph to three similar systems, i get graphs with the fermi energy in different ranges of temperature. I see many articles that present this fermi energy in zero.
The correct procedure is to normalize all my graphs to present a fermi energy=0?
I am doing a PDOS graph for a graphene quantum dot (GQDs) molecule. This GQDs has hydroxyl, epoxy and carboxyl groups.
I don't understand how to define the fragments in my case:
1) For epoxy groups, should i include the carbons attached to the oxygens (C-O-C) or only the oxygens?
2) For the hydroxyl group, should i include the hydrogen of the O-H, and the carbon attached to this group, or only the oxygen?
3) For the carboxyl, should i include the whole COOH group, or only the oxygens?
This is important because it affects the PDOS graph a lot.
Thank you in advance.
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