gcp

Geometrical Counter-Poise Correction

The gCP (Geometrical Counter-Poise) correction method is a way to deal with the basis set superposition error (BSSE) in quantum chemical calculations. The BSSE is a fundamental error that occurs in all practical electronic structure calculations that use finite basis sets. The gCP is a semi-empirical method that is much more efficient than the standard Boys-Bernardi counterpoise (BB-CP) correction, especially for geometry optimizations.