back to Interfaces

Interface Counterpoise

This interface allows to use counterpoise correction to eiminate the basis set superposition error in calculation of molecular complexes. It can be used with any interface that supports ghost atoms (atoms with basis set but no nuclear charge and thus no electrons).

To specify the two subsystems manually, the input could contain two sections named molecule_a and molecule_b containing keywords:

selection (automatic detection of separate molecule if ommitted)
charge (default value 0 used if not specified)

Then, the input must contain section calculation defining the calculation (interface and its setup) for the actual calculations of subsystems.

This interface supports the distribution of the calculations of the subsytems to multiple processors or nodes, see Distributed calculations.