Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 311

Performing ASM and sobEDA along whole IRC profile in a complete....

Dear Tian,
If possible, and you kindly let me, I would like to respectfully inform you that I can finally prepare nice bash scripts to perform activation/strain as well as sobEDA analyses along the whole IRC profile in a completely automated manner. If you find it appropriate, I can send these scripts with detailed instructions so that you (probably after some personalization and improving user experience), include them in the next releases of Multiwfn.

Best regards,
Saeed

Last edited by saeed_E (2025-05-15 05:55:29)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Performing ASM and sobEDA along whole IRC profile in a complete....

Great. If it can be made public, I suggest you sharing it here, or upload it to github and provide link here, many people will be benefit from it.

saeed_E

Member

Registered: 2019-12-21

Posts: 311

Re: Performing ASM and sobEDA along whole IRC profile in a complete....

Dear Tian,
OK. I am so happy and honored you liked my suggestion; thank you very much.
Please, also, let me indicate that I found a very inappreciable problem in one of the written codes. I am working on that to resolve this problem. Once this problem was resolved, I will try to prepare a detailed instruction (which is so time-consuming since I should explain one-by-one five scripts) and, if you let me, I will send them to you through your email.

Best regards,
Saeed

Last edited by saeed_E (2025-05-14 16:47:56)