Section SCRF

• Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCRF

• This section cannot be repeated and cannot be optional.

• Subsections

  • PROGRAM_RUN_INFO
  • SPHERE

• Keywords

  • EPS_OUT
  • LMAX

• Keyword descriptions

  EPS_OUT
  	EPS_OUT <REAL>
  	Value of the dielectric constant outside the sphere
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  LMAX
  	LMAX <INTEGER>
  	Maximum value of L used in the multipole expansion
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3