This example performs a HF-in-HF and CCSD(T)-in-HF calculation on methanol. 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.

molpro@molpro.net 2018-08-14