tblite_solvation_data Module Reference

Element specific data for solvation models. More...

Data Types
interface	get_vdw_rad_bondi
	Get Bondi van-der-Waals radius for a species. More...
interface	get_vdw_rad_cosmo
	Get COSMO van-der-Waals radius for a species. More...
interface	get_vdw_rad_d3
	Get D3 van-der-Waals radius for a species. More...
type	solvent_data
	Solvent specific parameters. More...

Functions/Subroutines
pure type(solvent_data) function, public	get_solvent_data (solvent)
	Get solvent parameters, in case the solvent is not known the ideal conductor is assumed.

Detailed Description

Element specific data for solvation models.

Function/Subroutine Documentation

get_solvent_data()

pure type(solvent_data) function, public tblite_solvation_data::get_solvent_data

(

character(len=*), intent(in)

solvent

)

Get solvent parameters, in case the solvent is not known the ideal conductor is assumed.

Parameters

[in]

solvent

Name of solvent

Returns

Solvent data