Next: Outlying charge correction:
Up: Treatment of Solvation Effects
Previous: Density based Cavity Construction:
The matrix elements are calculated as the sum of
the contributions of the associated basis grid points of the segments k and
l if their distance is below a certain threshold, the centers of the segments are
used otherwise. For all segments that do not have associated basis grid points, i.e. intersection seam
segments, the segment centers are used.
The diagonal elements Akk that represent the self-energy
of the segment are calculated via the basis grid points contributions,
or by using the segment area
Akk 3.8, if no associated
basis grid points exist.