Questions tagged [charge-polarization-model]
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3 questions
9 votes
1 answer
485 views
What is a "charged system" in this specific context?
I'm doing a polarization calculation for the first time. To specify one of the input parameters (the "reference point") correctly, I have to figure out if my system is "charged." ...
- 819
12 votes
2 answers
238 views
Avoiding charge-migration in electronic structure calculations with solvent-like environments
When performing electronic structure calculations on a molecule, one can surround it with point charges to mimic a solvent environment, and lend polarization effects. There is a bit of a caveat ...
- 4,486
19 votes
1 answer
191 views
How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?
I am working on adding a charge polarization model into my own research and have been exploring a few approaches. One of the most attractive options is the Bond Capacity (BC herein) model of Paolo and ...
- 191