The CP2K project : input section SCRF

Section SCRF

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCRF.

Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

EPS_OUT
EPS_OUT
Value of the dielectric constant outside the sphere
This optional keyword expects a real. Default value: 1.0000000000000000E+00
LMAX
LMAX
Maximum value of L used in the multipole expansion
This optional keyword expects an integer. Default value: 3


Back to the CP2K homepage or the latest version of this manual