Multiwfn forum

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

Charge Transfer Spectrum

Dear Prof Lu

I seems to get this error message "Error: Cannot find CT_multiple\total_spectrum.txt" when I upload the input file "CT_multiple\CT_multiple.txt" after I selected option 3 for the UV-Vis even though it generated 5 input files and produced this "CT_multiple\total_spectrum.txt UV-Vis" in the first line of CT_multiple.txt file. Why is this the case?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

Re: Charge Transfer Spectrum

Dear Louis-Charl

Please note that "CT_multiple" must be a subfolder of current folder, because "CT_multiple\total_spectrum.txt" is relative path to the current folder. The meaning of "current folder" is mentioned in the page 2 of Multiwfn manual:

8. The so-called “current folder” in this manual and in prompts of Multiwfn refers to the path where you are invoking Multiwfn. If you boot up Multiwfn by clicking the icon of executable file in Windows platform, the “current folder” is the folder containing Multiwfn executable file. In the case of command-line mode, if you are in “D:\study\” directory when invoking Multiwfn, then “D:\study\” is “current directory”.

Please confirm that you have put "CT_multiple" in a correct place.

Best,

Tian

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

Re: Charge Transfer Spectrum

At first, the fchk file that I use as input file wasn't in the subfolder as the multiwfn directory and therefore generated the "CT_multiple" in the same folder as this fchk folder. Then I decided to copy it into the multiwfn directory but it did not work. Then I decided to delete the "CT_multiple" folder in the other directory so that I can use the one in the multiwfn directory but it did not work either. Do you think I should move the fchk file into the multiwfn directory and repeat the process of generating the"CT_multiple" folder?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

Re: Charge Transfer Spectrum

The position of fchk file is not directly relevant.
Please let me know which operation system are you using? And how did you boot up Multiwfn?

If you are using linux version, please note that in the CT_multiple.txt, all "\" symbol should be replaced with "/" according to linux file path rules.

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

Re: Charge Transfer Spectrum

I'm using Windows 11 Pro

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

Re: Charge Transfer Spectrum

and I boot up multiwfn by double clicking on the application software icon

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

Re: Charge Transfer Spectrum

In this case, you should put "CT_multiple" folder into the same folder as Multiwfn.exe, because in this case the folder where you can find Multiwfn.exe is "current folder"

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

Re: Charge Transfer Spectrum

It seems to work now. Thank you so much. I really appreciate your assistance

Regards
Louis-Charl