ImplicitSolvent class

class AaronTools.theory.ImplicitSolvent(solvent_model, solvent)

implicit solvent info

__init__(solvent_model, solvent)

Parameters:

• solvent_model (str) – implicit solvent model (e.g. PCM)

• solvent (str) – solvent name (e.g. water)

get_gaussian()

returns dict() with solvent information for gaussian input files

get_orca()

returns dict() with solvent information for orca input files

get_psi4()

returns dict() with solvent information for psi4 input files

get_qchem()

returns dict() with solvent information for qchem input files