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

Louischarlc0
Member
Registered: 2020-07-21
Posts: 63

Local excitation and charge transfer

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

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

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Local excitation and charge transfer

Dear Louis-Charl,

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

Best regards,

Tian

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

Louischarlc0
Member
Registered: 2020-07-21
Posts: 63

Re: Local excitation and charge transfer

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

multiwfn-snapshot.png

Regards
Louis-Charl

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

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Local excitation and charge transfer

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.

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

Louischarlc0
Member
Registered: 2020-07-21
Posts: 63

Re: Local excitation and charge transfer

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

Regards
Louis-Charl

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