next up previous contents index
Next: Numerical Frequency Calculation: Up: Treatment of Solvation Effects Previous: -Matrix Setup:   Contents   Index

Outlying charge correction:

The part of the electron density reaching outside the cavity causes an inconsistency that can be compensated by the "outlying charge correction". This correction will be performed at the end of a converged SCF or an iterative MP2 calculation and uses an outer surface for the estimation of the energy and charge correction [125]. The outer surface is constructed by an outward projection of the spherical part of the surface onto the radius Ri + ROUTF*RSOLV. It is recommended to use the corrected values.