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#31 Re: Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-05 08:16:47

Louischarlc0

I managed to save it as a .reg file now but is unable to find an entry into the cmd environment

#32 Re: Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-05 07:33:42

Louischarlc0

I think the problem I'm encountering is to get it into a .reg file

#33 Re: Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-04 18:29:45

Louischarlc0

I also found several applications in the cmd environment. Which one should I select?

Thanks in advance

Regards
Louis-Charl

#34 Re: Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-04 17:59:53

Louischarlc0

Should the file be save as a txt file?

Regards
Louis-Charl

#35 Re: Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-04 16:48:29

Louischarlc0

Dear Prof Lu

If I click on the link that you me then it does not open in an executable program and I'm unable to download it even though I'm using windows 10. If I right click on the mouse the I'm able to download a QR code but it download as a png file. How will I be able to use this in the cmd environment?

Thanks in advance

Regards
Louis-Charl

#36 Multiwfn and wavefunction analysis » GNUplot command prompt » 2021-11-04 14:10:13

Louischarlc0
Replies: 22

Dear Prof Lu

The command prompt on page 258 of the latest multiwfn manual does not work properly. What is the actual command prompt that I should enter into Windows PowerShell?

Thanks in advance

Regards
Louis-Charl

#37 Re: Multiwfn and wavefunction analysis » Local excitation and charge transfer » 2021-10-22 09:15:01

Louischarlc0

Yes I saw the corresponding paper in that section after I browse through the manual again thanks.

Regards
Louis-Charl

#38 Re: Multiwfn and wavefunction analysis » Local excitation and charge transfer » 2021-10-21 13:37:20

Louischarlc0

It is on page 658 of the previous version of the manual.

multiwfn-snapshot.png

Regards
Louis-Charl

#39 Multiwfn and wavefunction analysis » Local excitation and charge transfer » 2021-10-20 11:16:08

Louischarlc0
Replies: 4

Dear Prof Liu

I notice in the multiwfn manual that there is a threshold for local excitations and charge transfer excitations e.g. local excitations is below 2.0 eV and charge transfer excitations should be above 2.00 eV. You also mentioned a full paper that states this. Can you please send me this paper where you got this information from?

Thanks in advance

Regards
Louis-Charl

#40 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-09-09 08:23:30

Louischarlc0

But why do they state in the multiwfn manual on page 568 that they were testing the log file for imaginary frequencies before performing the analysis for the fluorescence spectrum?

Thanks in advance

Regards
Louis-Charl

#41 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-09-06 14:08:43

Louischarlc0

Hi there

When I plot absorption and emission spectra for some of my compounds then there are not big shifts in wavelengths. For some compounds there are very tiny shifts. Does this have anything to do with the imaginary frequencies of the compounds. If it does, how can I rectify them?

Thanks in advance

Regards
Louis-Charl

#42 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-08-16 09:45:16

Louischarlc0

Thank you for your response. However, I still do not know how to create fragmentdef.txt file. Can you please assist me with this?

Thanks in advance

Regards
Louis-Charl

#43 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-08-15 11:36:57

Louischarlc0

I've e-mail you the requested files thanks

Regards
Louis-Charl

#44 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-08-14 10:33:55

Louischarlc0

I have managed to manually create the tdm.txt file in notepad and also created the fchk file for the TDM. However, it still gives me error messages.

Thanks in advance

Regards
Louis-Charl

#45 Re: Multiwfn and wavefunction analysis » transition density matrix » 2021-07-17 18:22:19

Louischarlc0

On page 647 in the previous version of the manual, they describe a method for the transition density matrix between 5 fragments, but requires  a txt file with the 5 rows which represent each fragment. According to the manual, the numbers correspond to the codes used for each atom. How do you produce this txt file?

Thanks inb advance

Regards
Louis-Charl

#46 Multiwfn and wavefunction analysis » transition density matrix » 2021-07-17 10:53:43

Louischarlc0
Replies: 13

Hi there

How do you create an output file that contains three lines that represents fragments within a molecule?

Thanks in advance

Regards
Louis-Charl

#47 Multiwfn and wavefunction analysis » exchange dipole moment » 2021-06-12 11:51:13

Louischarlc0
Replies: 1

Is it possible to calculate the exchange dipole moment between the ground and excited states in multiwfn?

Thanks in advance

Regards
Louis-Charl

#48 Re: Multiwfn and wavefunction analysis » Tcl script in VMD » 2021-06-12 10:08:23

Louischarlc0

thank you so much. I'll try it manually

Regards
Louis-Charl

#49 Re: Multiwfn and wavefunction analysis » Tcl script in VMD » 2021-06-10 16:53:39

Louischarlc0

Hi there

Is it possible to obtain the fluorescence lifetime through TD-DFT methods in multiwfn?

Thanks in advance

Regards
Louis-Charl

#50 Re: Multiwfn and wavefunction analysis » Atom colors and Cue Mode effect in VMD » 2021-05-21 10:52:16

Louischarlc0

Thank you so much. I will read over it.

Regards
Louis-Charl

#51 Multiwfn and wavefunction analysis » fluorescence emission » 2021-05-20 16:08:13

Louischarlc0
Replies: 1

Hi there

Can you please explain to me how to plot the emission spectra. Although the manual describe it, it seems that if I follow those instructions within the manual then the wavelength does not change.

Thanks in advance

Regards
Louis-Charl

#52 Re: Multiwfn and wavefunction analysis » Atom colors and Cue Mode effect in VMD » 2021-05-20 10:11:02

Louischarlc0

Hi there

I'm trying to plot the fluorescence spectra in multiwfn. The manual says that it can be plotted in exactly the same manner as UV-Vis spectra other than considering Kasha's rule. However, I'm not sure which parameters to change. Should I adjust the oscillator strength?

Thanks in advance

Regards
Louis-Charl

#53 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-05 11:54:37

Louischarlc0

I see in section 4.2.6 that you should boot up multiwfn and input GCGC.wfn as an input file. I did it as a practice run and it went fine. However, for my own compounds should I also generate similar .wfn files and if so should I use a different gaupath as in the previous version? Will it also generate a CPprop file that gives the exact RDG values for BCPs along the paths?

Thanks in advance

Regards
Louis-Charl

#54 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 17:41:13

Louischarlc0

I see the method on page 374 in the new manual. However, when I try it then it eliminates the paths. i want to retain all the paths. Its the BCP that does not lie on these paths that I want to eliminate. How can I do that?

Thanks in advance

regards
Louis-Charl

#55 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 16:08:48

Louischarlc0

Or how will I be able to locate the BCP between the atoms that I want?

Regards
Louis-Charl

#56 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 16:06:35

Louischarlc0

Thank you for your response but how will I know the label of the atoms?

Regards
Louis-Charl

#57 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 10:20:19

Louischarlc0

Or paths

regards
Louis-Charl

#58 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 10:19:07

Louischarlc0

Atomic interaction lines

Regards
Louis-Charl

#59 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-04 08:20:22

Louischarlc0

Everything is cluttered. Is it possible to find only the CPs that lies on the AILs and eliminate the others?

Thanks in advance

Regards
Louis-Charl

#60 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-02 15:10:14

Louischarlc0

However, I've entered that command but it says invalid command

Regards
Louis-Charl

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