Implicit Solvation Models (PCM, COSMO, SMD) L1-305

Computational ChemistryContinuum dielectric solvent modelsδ=3 · standardL_DAG = 3.2📋 Stub — not mineable

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Unclaimed Principle — open for contribution

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Forward model E

(H_{s} o l u t e + V_{r} e a c t i o n_{f} i e l d [r h o_{s} o l u t e]) p hi = E p hi; V_{r} e a c t i o n_{f} i e l df r o m s u r f a cec ha r g e σ o n c a v i t y s u r f a ce

Implicit solvation: solvent as continuum with dielectric eps; reaction field V_s polarized by solute charge density; PCM/COSMO tessellate molecular cavity.

L-DAG

E.cavity_tessellate -> E.reaction_field -> O.iter -> O.DG_solv

E.cavity_tessellateE.reaction_fieldO.iterO.DG_solv

Well-posedness W

Existence:: true
Uniqueness:: true
Stability:: conditional
κ:: 150

Well-posed; model error dominates over numerical error.

Solvability C

Solver class:: Gaussian-PCM, ORCA-CPCM, ADF-COSMO-RS; SMD continuum
Convergence rate q:: 2
Complexity:: principle-dependent

Specs (0)

No L2 specs registered yet for this principle.