 Re: How to use Mulliken charging data? ( No.1 ) |
- Date: 2025/02/08 12:47
- Name: T. Ozaki
- Hi,
The Mulliken population is a way to estimate charge allocated to each atom, based on a projection onto
basis orbitals on the atom, and can be used how much electrons transfer from some atoms to other atoms.
https://www.openmx-square.org/tech_notes/tech9-1_0/tech9-1_0.html
However, since the Mulliken population depends on the choice of basis functions, we cannot rely on the
absolute value itself. Nevertheless, one may be able to discuss the difference of Mulliken population,
while keeping the basis functions. As such an example, you can follow the way in the paper:
https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01652d
Regards,
TO
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| Re: How to use Mulliken charging data? ( No.2 ) |
- Date: 2025/02/09 02:14
- Name: dena <daa58768199@gmail.com>
- Thank you for your attention.
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How to use Mulliken charging data?