62.5 Examples

The HF-in-HF energy is numerically identical to the HF energy of the full system. By replacing the initial HF calculation on the full system with a DFT calculation, it is possible to perform HF-in-DFT and CCSD(T)-in-DFT calculations.

embed_proj_methanol.com

embed_mrci.com

The basis set used by the calculation on the active subsystem is truncated using the atom-based method.

embed_trunc.com

embed_trunc2.com

embed_open.com


molpro@molpro.net 2018-10-21