Interface to the Molpro package (commercial software). Tested with version 2010.
Molpro implements the DFT-SAPT method for decomposition of interaction energies. The calculation consists of multiple steps and the setup is somewhat complex. However, Cuby allows complete automation of the procedure within a single input. See example 3 for details.
For HF and MP2 calculations, the specification of the auxiliary basis set is optional. If the auxiliary basis is not specified in Cuby input, Molpro choses a default one. In DFT-SAPT calculations, these basis sets must be selected in the input.