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#1 2022-03-26 08:18:29

may01dz
Member
Registered: 2018-07-17
Posts: 54

DCT indices

Hello.
How can I use the multiwfn program to calculate the DCT index?
Thank you so much

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#2 2022-03-26 08:44:05

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,808
Website

Re: DCT indices

This index can be calculated both via hole-electron analysis and based on grid data of electron density difference (between ground and excited states). For the former case, see Section 4.18.1 of Multiwfn manual for example, for the latter case, see Section 4.18.3. The former is more convenient and usually more recommended.

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#3 2022-03-26 09:04:59

may01dz
Member
Registered: 2018-07-17
Posts: 54

Re: DCT indices

thanks...but, it is D index in the Multiwfn screen output?

sobereva wrote:

This index can be calculated both via hole-electron analysis and based on grid data of electron density difference (between ground and excited states). For the former case, see Section 4.18.1 of Multiwfn manual for example, for the latter case, see Section 4.18.3. The former is more convenient and usually more recommended.

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#4 2022-03-26 10:06:08

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,808
Website

Re: DCT indices

may01dz wrote:

thanks...but, it is D index in the Multiwfn screen output?

Yes

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#5 2022-03-26 13:42:50

may01dz
Member
Registered: 2018-07-17
Posts: 54

Re: DCT indices

OK, thank you very much

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