Interface to the Molpro package (commercial software). Tested with version 2010.

DFT-SAPT calculations

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.

Auxiliary basis sets

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.