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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
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?
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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#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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