Solvent settings are specified in the SOLVATION input section.
| Keyword | Values | Default | Effect |
|---|
Model | cpcm, cosmo, iefpcm, ssvpe, ddcosmo, ddpcm, smd | cpcm | Electrostatic solvent model |
Dielectric | float | 78.3553 | Static dielectric constant ε |
Solvent | string | — | Named solvent for tabulated ε + SMD CDS |
Surface | swig, iswig | swig | Cavity surface discretization |
Lebedev | int | 110 | Angular Lebedev points per atom |
VdwScale | float | 1.0 | Scaling of van der Waals radii |
ProbeRadius | float (Å) | 0.0 | Probe radius added to vdW radii |
MaxCycle | int | 100 | Maximum solvent response iterations |
Conver | float | 1e-8 | Solvent response convergence threshold |
Frozen | bool | false | Keep solvent frozen during post-SCF |
Equilibrium | bool | false | Equilibrium (not non-equilibrium) solvation |
| Token | Model |
|---|
cpcm | Conductor-like PCM |
cosmo | Conductor-like Screening Model |
iefpcm | Integral Equation Formalism PCM |
ssvpe | Surface & Simulation of Vol. Pol. |
ddcosmo | Domain-decomposition COSMO |
ddpcm | Domain-decomposition PCM |
smd | SMD (IEF-PCM electrostatics + CDS) |
| Token | Method | Switching Function |
|---|
swig | Switching/Gaussian | Polynomial switching |
iswig | Improved SWIG | erfc-based switching |