MolSSI
Solvation Specification
Is your feature request related to a problem? Please describe.
QCSchema (and friends) do not currently expose the ability to (transparently) specify solvation settings. This is a highly desirable feature for the community.
Describe the solution you'd like
It would be desirable to extend the schema to include a solvent data structure to allow for IO specification of solvation settings. Where this lives is not immediately obvious to me - I could see it extending either the molecule schema (to the extent that molecule defines the physical system) or the model schema (to the extent to which one is modifying the model physics - ala method and basis). Wherever this should live, the following items should be made variable
| Key Name | Description | Field Type |
|---|---|---|
name |
Solvent specification (water, benzene, etc) | string |
model |
Solvent model type (PCM, LPB, COSMO-[RS]) | string |
epsilon |
Dielectric constant | float |
Describe alternatives you've considered
It is generally the case that one can specify solvent settings in a program-specific keyword setting, but this is not a satisfying solution for interoperability between codes nor for archiving of data.
On the Molecule vs. AtomicInput.specification.model choice, I think solvation falls on model. For Molecule, besides identifiers, we've been roughly keeping it limited to things having to do with the atom center coordinates.
EDIT: Also, float or string for epsilon?
