Local excitation and charge transfer

Louischarlc0 · 2021-10-20 11:16:08

Dear Prof Liu

I notice in the multiwfn manual that there is a threshold for local excitations and charge transfer excitations e.g. local excitations is below 2.0 eV and charge transfer excitations should be above 2.00 eV. You also mentioned a full paper that states this. Can you please send me this paper where you got this information from?

Thanks in advance

Regards
Louis-Charl

sobereva · 2021-10-20 13:09:36

Dear Louis-Charl,

Please provide a screenshot of Multiwfn manual of corresponding page. I suspect you misunderstood my statement.

Best regards,

Tian

Louischarlc0 · 2021-10-21 13:37:20

It is on page 658 of the previous version of the manual.

Regards
Louis-Charl

sobereva · 2021-10-21 19:23:32

Please carefully read the paragraph in your screenshot. The threshold is not excitation energy of 2.0 eV, but delta_r of 2.0 Angstrom, they are completely different. The corresponding paper (original paper of delta_r index) has already been mentioned in Section 3.21.4 of Multiwfn manual.

Louischarlc0 · 2021-10-22 09:15:01

Yes I saw the corresponding paper in that section after I browse through the manual again thanks.

Regards
Louis-Charl

Multiwfn forum

#1 2021-10-20 11:16:08

Local excitation and charge transfer

#2 2021-10-20 13:09:36

Re: Local excitation and charge transfer

#3 2021-10-21 13:37:20

Re: Local excitation and charge transfer

#4 2021-10-21 19:23:32

Re: Local excitation and charge transfer

#5 2021-10-22 09:15:01

Re: Local excitation and charge transfer

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