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#61 Re: Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-02 15:05:53
Thank you so much
Regards
Louis-Charl
#62 Multiwfn and wavefunction analysis » Find critical points along atomic interaction lines » 2020-12-02 11:02:36
- Louischarlc0
- Replies: 16
Hi there
I'm trying to label specific critical points along certain atomic interaction lines, but when a enter the command labc all into VMD then it just label all the critical points. How can I remove the ones that I do not need and only label certain ones?
Thanks in advance
Regards
Louis-Charl
#63 Re: Multiwfn and wavefunction analysis » colouring of atoms » 2020-09-12 10:40:49
Thank you so much
Regards
Louis-Charl
#64 Multiwfn and wavefunction analysis » colouring of atoms » 2020-09-11 20:11:19
- Louischarlc0
- Replies: 2
Hi there
I'm trying to create a file that visualize the colouring of atoms according to their electronegativities using VMD. The multiwfn manual on page 818 says that you need to create a .pqr file and load it in vmd. I'm manage to create a pqr file nut when I load it in vmd then it does not recognize the command prompt. It says invalid command name "HETATM'. How can I fix this?
Thanks in advance
Regards
Louis-Charl
#65 Multiwfn and wavefunction analysis » Setting the gaupath » 2020-07-21 18:32:28
- Louischarlc0
- Replies: 1
Hi
I am trying to generate N.wfn, N-1.wfn and N+1.wfn files so that I can calculate the fukui functions that assesses the reactive sites of compounds. It says in the manual that you need to check the gaupath in settings.ini. When I check it, I found it to be set as "D:\study\G16W\g16.exe". It says that this is the gaussian executable file and quotation marks are needed. In the manual it says that the gaupath must be defined as GAUSS_EXEDIR in environmental variables for the executable file to run. Then the gaussian installation directory must be set as environmental value. I found the gaussian installation directory to be C:\g09w. However this seems to be problematic as I get a message that says "The system cannot find the drive specified" (See attach image. Even if I change the directory and set it to a similar directory to the gaupath then I still get the same message. I encountered the same problem when I wanted to generate a contour map for the electron densities. How can I solve this problem?
Thanks in advance
Regards
Louis-Charl
