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#1 Re: Multiwfn and wavefunction analysis ? Analyze charge-transfer during electron excitation based on EDD ? 2022-11-28 11:33:47
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
#2 Multiwfn and wavefunction analysis ? Analyze charge-transfer during electron excitation based on EDD ? 2022-11-28 06:11:04
- Karuppusamy
- Replies: 2
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
Pages: 1