- Search
- Download PDF

(May 16, 2021)

The exact density embedding method adapted from the method of Manby, Miller,
and coworkers
^{
708
}
J. Chem. Theory Comput.

(2012),
8,
pp. 2564.
Link
allows embedding calculations to extend beyond
electrostatic embedding. This embedding scheme allows for the fragmentation of
a system into two interacting subsystems that are treated at two different
levels of quantum mechanics (QM/QM), for example coupled cluster embedded in
DFT. This type of embedding fully accounts for polarization as well as quantum
mechanical exchange, as calculated from the super-molecular embedding density
and the exchange correlation functional used. The goal of this embedding
theory is to perform a higher-level QM (DFT or WFT) calculation in an environment
described by a lower-level QM theory.