Questions tagged [charge-polarization-model]

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6
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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." ...
11
votes
1answer
94 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 ...
19
votes
1answer
103 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 ...