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#2 Multiwfn and wavefunction analysis » Heatmap of transition strength » 2024-09-17 11:35:57

solan
Replies: 2

Dear Tian Lu:
I have read this interesting paper (https://doi.org/10.1021/jacs.3c05662). In their supporting information, they study the "Heatmap of transition dipole moment" and "Heatmap of TPA tensor analysis". I attach a photo of their figure. In their manuscript they specify that they use Multiwfn for their analysis, but reading the manual I have not been able to find the section with which to replicate this analysis.
I have thought that perhaps using the program they have extracted the values of D (associated with f^2) and then they have elaborated the figure with an autocode. What would be the procedure to follow in that case? Can you help me in this regard?

thank you very much in advance
Best wishes
Figure-S11.png

#3 Multiwfn and wavefunction analysis » .mwfn » 2024-08-19 11:58:54

solan
Replies: 4

Dear Tian Lu,
I am working with your excellent program and I have used a option that gives me a .mwfn file. I have read about his new format, but I am not able to open the file. What program should I use?

Thank you in advance

#4 Re: Multiwfn and wavefunction analysis » Magnetic moment » 2024-04-04 14:25:02

I think it has been a mistake while writing, this "there ir 0 component" should be "their all component".
Thanks you for your answer.

#5 Re: Multiwfn and wavefunction analysis » Magnetic moment » 2024-04-04 10:14:30

I have been digging a little deeper into the issue and applying trigonometry the mμ can be calculated as: mμ =cos θ |m|. In this case the D2 molecules have all the magnetic moment along the electric moment, what makes sense. Is this correct?

#6 Re: Multiwfn and wavefunction analysis » Magnetic moment » 2024-04-04 07:43:39

Following this reasoning I understand that this component can be calculed as: μ x m=|μ||m|sinθ. In a D2 molecule, both vector are alligned (angle is equal to 0 or 180). It means that in this case there ir 0 component of the magnetic moment is along the direction of the electric transition dipole moment?
Having into account that these molecules have excellent quiroptical properties it is more intuitive for me to have all the magnetic moment along the direction of the electric transition dipole moment (again, angle equal to 0 or 180 maximizes Rotatory Strength).

#7 Multiwfn and wavefunction analysis » Magnetic moment » 2024-04-03 09:27:56

solan
Replies: 5

Hello again:

I'm reading an interesting article about chiroptical properties and TD-DFT (https://pubs.acs.org/doi/10.1021/acs.jpcc.0c11382). In their analyses, in addition to the usual values of electric moment and magnetic moment, they analyze the  mμ, the component of m in the direction of the electric transition dipole moment μ. They said the calculation have been perfomed with Dalton2016. It is possible to compute this component with Gaussian?
In addition, since your program has demostrated to be very versatile and useful, it is posible to visualize this magnitude?

Thank you in advance.

#8 Re: Multiwfn and wavefunction analysis » R lenght » 2024-04-03 09:21:17

Thank you very much for your response

#9 Multiwfn and wavefunction analysis » R lenght » 2024-04-02 08:03:23

solan
Replies: 2

Hello good:
First of all, congratulations on your program, it is extremely useful and easy to use.
My question is about rotatory strength R, which can appear in calculations as R length or R velocity. I have read that R velocity is origin-independent, but I don't understand what this term means. You can help me?

In most of the calculations I have performed the values of R length and R velocity are quite similiar or nearly identical, but I have found a case where there is a transition (the first one) with a very different value for both magnitudes. Have you any idea about this phenomena?

Thanks in advance

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