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#1 2019-09-14 07:53:23
- aditya
- Member
- Registered: 2019-09-14
- Posts: 1
Charge transfer integral
Please tell me the unit of charge transfer integral calculated via Multiwfn
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#2 2019-09-14 10:16:21
Re: Charge transfer integral
Multiwfn cannot calculate charge transfer integral. I plan to write an individual code specific for calculating charge transfer integral via various methods.
Note that when the unit of Multiwfn output is not explicitly mentioned, the unit is always a.u. (atomic unit)
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