tblite_solvation_cpcm::cpcm_input Type Reference

Input for CPCM solvation. More...

Data Fields
real(wp)	dielectric_const
	Dielectric constant.
integer	nang = grid_size(6)
	Number of grid points for each atom.
real(wp)	rscale = 1.0_wp
	Scaling of van-der-Waals radii.
real(wp)	conv = 1.0e-8_wp
	Accuracy for iterative solver.
real(wp)	eta = 2.0_wp
	Regularization parameter.
integer	lmax = 6
	Maximum angular momentum of basis functions.
real(wp), dimension(:), allocatable	rvdw
	Van-der-Waals radii for all species.

Detailed Description

Input for CPCM solvation.

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/solvation/cpcm.f90