diff options
Diffstat (limited to 'science/gcp/pkg-descr')
| -rw-r--r-- | science/gcp/pkg-descr | 11 |
1 files changed, 9 insertions, 2 deletions
diff --git a/science/gcp/pkg-descr b/science/gcp/pkg-descr index 2f382bc095d9..07b8e2ada95b 100644 --- a/science/gcp/pkg-descr +++ b/science/gcp/pkg-descr @@ -1,2 +1,9 @@ -Geometrical Counter-Poise Correction -for quantum chemistry. +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. |