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#1 2018-08-27 17:42:08
- Sarah
- Member
- Registered: 2016-08-01
- Posts: 40
Atomic charges
Hello,
I would like to calculate the atomic charges along the MEP path on an excited state. What would be the best method to do so? I can not rely on Mulliken charges, right?
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#2 2018-08-28 08:01:18
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Atomic charges
Atomic charges are not physical observables and there's not a unique definition for them. So what charges to use depends on what you want them for. Apart from Mulliken charges, you can compute charges with LoProp and with ESPF. Other types of charges may be obtained with external tools like Molden or multiwfn.
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