SCRF

Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field. [Edit on GitHub]

Subsections

• PROGRAM_RUN_INFO
• SPHERE

Keywords

• EPS_OUT

• LMAX

Keyword descriptions

EPS_OUT

Type: real
Default: 1.00000000E+000
Usage: EPS_OUT

Description: Value of the dielectric constant outside the sphere [Edit on GitHub]

LMAX

Type: integer
Default: 3
Usage: LMAX

Description: Maximum value of L used in the multipole expansion [Edit on GitHub]