Questions tagged [implicit-solvent]

For questions about using implicit solvent models (e.g. Polarizable Continuum Method, Generalized Born, Conductor-like Screening Model)

Filter by
Sorted by
Tagged with
12
votes
2answers
127 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 ...