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Next: 62.5.2 Embedded Multiconfigurational Calculations Up: 62.5 Examples Previous: 62.5 Examples   Contents   Index   PDF

62.5.1 Projection-Based Embedding

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.

embed_proj_methanol.com



molpro@molpro.net 2018-08-14