tblite_solvation_cm5 Module Reference

Implements CM5 charges and derivatives. See: J. Chem. Theory Comput. 2012, 8, 2, 527–541 https://doi.org/10.1021/ct200866d. More...

Functions/Subroutines
subroutine, public	get_cm5_charges (mol, cm5, dcm5dr)
	Get CM5 charges and derivatives.

Detailed Description

Implements CM5 charges and derivatives. See: J. Chem. Theory Comput. 2012, 8, 2, 527–541 https://doi.org/10.1021/ct200866d.

Function/Subroutine Documentation

get_cm5_charges()

subroutine, public tblite_solvation_cm5::get_cm5_charges	(	type(structure_type), intent(in)	mol,
		real(wp), dimension(mol%nat), intent(out)	cm5,
		real(wp), dimension(3, mol%nat, mol%nat), intent(out)	dcm5dr )

Get CM5 charges and derivatives.

Parameters

[in]	mol	Molecular structure data
[out]	cm5	CM5 charges
[out]	dcm5dr	CM5 charge derivatives