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标题: [Solved] Multiwfn Charge transfer spectra plotting problem [打印本页]

作者
Author: Sakib 时间: 2022-9-23 18:33
标题: [Solved] Multiwfn Charge transfer spectra plotting problem
本帖最后由 Sakib 于 2022-11-14 19:30 编辑

I am facing the following error during plotting the charge transfer spectrum, How can I solve this?
(, 下载次数 Times of downloads: 19)

作者
Author: sobereva 时间: 2022-9-23 22:12
As explicitly shown by prompt, CT_multiple\total_spectrum.txt doesn't exist in current folder. Please carefully follow the steps described in Section 4.18.16 of Multiwfn manual, after

作者
Author: Sakib 时间: 2022-9-23 23:40
本帖最后由 Sakib 于 2022-9-23 23:43 编辑

sobereva 发表于 2022-9-23 22:12
As explicitly shown by prompt, CT_multiple\total_spectrum.txt doesn't exist in current folder. Pleas ...

Sir, I have read the manual carefully and performed the steps accordingly. But fund the same error, total_spectrum.txt is present in the folder but it says can't find the total_spectrum.txt.I have attached the screenshot of the folder below.
(, 下载次数 Times of downloads: 19)

作者
Author: sobereva 时间: 2022-9-24 01:01

Sakib 发表于 2022-9-23 23:40
Sir, I have read the manual carefully and performed the steps accordingly. But fund the same error ...

Please pay attention to what is "current folder", see relevant description in 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”.

"CT_multiple" must be a subfolder of "current folder".

作者
Author: Sakib 时间: 2022-9-24 03:00
Sir, I moved the "CT_multiple" to the current folder but still facing the error, I have attached the calculation log here. Thanks for your patience.

Selected file: C:\MSAKIB\Multiwfn_3.8_dev_bin_Win64\CT_multiple\CT_multiple.txt
Please wait...

Loaded C:\MSAKIB\Multiwfn_3.8_dev_bin_Win64\CT_multiple\CT_multiple.txt successfully!

"q": Exit program gracefully       "r": Load a new file
                  ************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point    2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis          9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis                      18 Electron excitation analysis
19 Orbital localization analysis       20 Visual study of weak interaction
21 Energy decomposition analysis       22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis                   24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1)          200 Other functions (Part 2)
300 Other functions (Part 3)
11
Select type of the spectrum to plot
1:IR  2:Raman (or pre-resonance Raman)  3:UV-Vis  4:ECD  5:VCD  6:ROA  7:NMR
-3: Directional UV-Vis
3 Error: Cannot find CT_multiple\total_spectrum.txt
Press ENTER button to exit program

(, 下载次数 Times of downloads: 19)

作者
Author: sobereva 时间: 2022-9-24 05:42

Sakib 发表于 2022-9-24 03:00
Sir, I moved the "CT_multiple" to the current folder but still facing the error, I have attached the ...

Please look at the video:

(, 下载次数 Times of downloads: 9)

作者
Author: Sakib 时间: 2022-9-24 12:05
Finally, I am able to plot the spectra, Thank you very much teacher for your time.

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