计算化学公社»论坛首页 › 理论与计算化学 (Theoretical and Computational Chemistry) › 波函数分析与Multiwfn (Wavefunction Analysis & Multiwfn) › [Solved] Multiwfn Charge transfer spectra plotting ...

[Solved] Multiwfn Charge transfer spectra plotting problem

查看数: 2194 | 评论数: 6 | 收藏 Add to favorites 0

关灯 | 提示：支持键盘翻页<-左右->

帖子模式

Sakib

发布时间: 2022-9-23 18:33

正文摘要:

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?

回复 Reply

Sakib 发表于 Post on 2022-9-24 12:05:27

Finally, I am able to plot the spectra, Thank you very much teacher for your time.

sobereva 发表于 Post on 2022-9-24 05:42:29

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:

CTS.mp4 (7.51 MB, 下载次数 Times of downloads: 9)

sobereva 发表于 Post on 2022-9-24 01:01:03

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".

sobereva 发表于 Post on 2022-9-23 22:12:21

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

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register