Multiwfn forum

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

Setting the gaupath

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Setting the gaupath

Dear Louis-Charl,

Please pay attention to these points:

1 You should set gaupath= "C:\G09W\g09.exe"
2 After modifying settings.ini and save the file, you should reboot Multiwfn to make the change take effect, because Multiwfn loads this file only when Multiwfn boots up. In addition, after booting up Multiwfn, please carefully check the information shown at the top of the window, if settings.ini was not found by Multiwfn, then there will be a warning, in this case the default gaupath will be used.
3 If you haven't set GAUSS_EXEDIR environment variable to C:\G09W\, do not forget to set this variable, otherwise g09.exe cannot normally run.

Best regards,

Tian