Next: -Matrix Setup:
Up: Treatment of Solvation Effects
Previous: Radii based Cavity Construction:
Instead of using atom specific radii the cavity can be defined by the electron density.
In such an isodensity cavity construction one can use the same density value for all atoms types
or the so-called scaled isodensity values. In the later approach different densities are used for
the different atom types. The algorithm implemented in TURBOMOLE uses a marching tetrahedron
algorithm for the density based cavity construction. In order to assure a smooth density change
in the intersection seams of atoms with different isodensity specification, this areas are smoothened by a
radii based procedure.