Multiwfn forum

Karuppusamy

Member

Registered: 2022-11-28

Posts: 2

Analyze charge-transfer during electron excitation based on EDD

Dear Sobereva,
I am trying to calculate Charge Transfer parameters like q_CT, D_index, H_index and t_index using section 4.18.3 (Page No.: 675) based on the latest manual. I have tried with the file which was given in the example/excit/(extP2.wfn &basP2.wfn). The following are the steps I followed,
load extP2.wfn
5
0
1
-,basP2.wfn
1
2
after pressing 2, the dialog box itself closes. I don't know what to do. attached the images before the last step.
Kindly do the needful

Thank you in advance
With regards,
Karuppusamy

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Analyze charge-transfer during electron excitation based on EDD

Dear Karuppusamy,

I didn't find this problem, at least for currently the latest version on Multiwfn official site. I've copied all information outputted by Multiwfn to this file, please check: out.txt

I cannot very clearly view your screenshot. If you typed "，" in the command, please use "," instead.

best regards,

Tian

Karuppusamy

Member

Registered: 2022-11-28

Posts: 2

Re: Analyze charge-transfer during electron excitation based on EDD

Dear Sobereva,
I have downloaded it from the website and tried it. Now it's working nicely.
Thank you very much for your quick reply.

With best regards,
Karuppusamy