Multiwfn forum

Hello Prof. Tian Lu

I want to ask again, how to citing of GhostScript plugin in IrfanView? Because I've used it to visualize RDGscatter as post-processing.

Cheers,

Mono

Then, where can I find the hole / electron transfer integral used in Marcus's theory, Prof?

I've also asked about that at @ResearchGate. I really hope Prof. Tian Lu can help solve my problem?

https://www.researchgate.net/post/How_t … aussian_09

Dear Prof. Tian Lu

I managed to get a charge transfer analysis. However, when I created the "electron density difference" grid, I tried to change the iso value to 0.005 (according to Prof. Tian Lu's suggestion in the manual book), and I tried to change it to 0.002. Finally, the EDD surface becomes larger when using the 0.002 iso value. Is it better if I use iso value 0.005 or 0.002 yeah sir?

I obtained the same charge transfer analysis on each of the previous EDD grids (0.005 and 0.002).

Besides that, where do I calculate the q_CT and d_CT values based on the charge transfer analysis output?

q_CT (positive and negative parts):   0.410  -0.410 a.u.
Barycenter of positive part in x,y,z (Angstrom):   0.091   0.665   0.001
Barycenter of negative part in x,y,z (Angstrom):   0.816  -0.474  -0.001
Distance of CT in x,y,z (Angstrom):   0.725   1.139   0.001  D index:   1.350
Dipole moment variation (a.u.) :   0.561  -0.882  -0.001 Norm:   1.045
Dipole moment variation (Debye):   1.426  -2.241  -0.002 Norm:   2.657
RMSD of positive part in x,y,z (Angstrom):  2.671  1.810  0.789 Total:   3.321
RMSD of negative part in x,y,z (Angstrom):  2.902  1.631  0.737 Total:   3.409
Difference between RMSD of positive and negative parts (Angstrom):
X:  -0.231  Y:   0.179  Z:   0.052  delta_sigma index:  -0.088
H_x:  2.786  H_y:  1.721  H_z:  0.763  H_CT:  2.084  H index:  3.365 Angstrom
t index:  -0.734 Angstrom
Overlap integral between C+ and C- (i.e. S+- index):  0.934267

Thanks Prof.

I'm so sorry Sir

I tried more, failed Sir. Below, my task in Gaussian 09

My task for calculation was:
For ground states:
(1) "#n B3LYP/6-31G(d,p) SP output=wfn"
(2) "#n B3LYP/6-31G(d,p) SP density output=wfn"
For excited states:
(1) "# B3LYP/6-31G(d,p) TD output=wfn"
(2) "# B3LYP/6-31G(d,p) TD(ROOT=1,SINGLET) output=wfn"
(3) "# B3LYP/6-31G(d,p) TD(ROOT=1,SINGLET) density output=wfn"

Why all my calculations, none of them work to get the electron density difference?

Please, help me, Sir

Hello Prof. Tian Lu

I have found plots of UV-vis and fluorescence spectra using Multiwfn. However, when I observe it, does this approach always show the same fluorescence spectra as the UV-vis spectra in the first excitation states?

Please, give me some publications that have used the Kasha rules approach (using Multiwfn software) to simulate fluorescence with the same plotting spectra that I found?

Thanks, advanced

Figure UV-Vis spectra

Figure Fluorescence spectra

Figure UV-Vis and Fluorescence spectra

Dear Prof. Tian Lu

I have done it again as suggested by Prof. Tian Lu. However, the fluorescence spectrum results are still the same as the absorption spectrum. Thank you, if I'm wrong, please correct me, it will be very helpful for me.

step-by-step I did visualize the fluorescence spectrum as follows

#1

#2

#3

#4

#5

#6

#7

I have tried plotting absorption spectra and fluorescence spectra based on what Prof. Tian Lu. Surprised, when I found the plot results and the XY file on the absorption and fluorescence spectra, they were the same and not different. please, point out my mistakes and give me step-by-step instructions or guides for plotting fluorescence spectra.

thank you, it will be very helpful for me.

Figure 1 absorption spectra

Figure 2 fluorescence spectra