7.11 Correlated Excited State Methods: The ADC(n) Family

7.11.10 Frozen-Density Embedding: FDE-ADC methods

(May 16, 2021)

FDE-ADC 892 Prager S. et al.
J. Chem. Phys.
(2016), 144, pp. 204103.
Link
is a method to include interactions between an embedded species and its environment into an ADC(n) calculation based on Frozen Density Embedding Theory (FDET). 1166 Wesolowski T. A., Warshel A.
J. Phys. Chem.
(1993), 97, pp. 8050.
Link
, 1167 Wesolowski T. A.
Phys. Rev. A
(2008), 77, pp. 012504.
Link
FDE-ADC supports ADC and CVS-ADC methods of orders 2s,2x and 3 and regular ADC job control keywords also apply.

The FDE-ADC method starts with generating an embedding potential using a MP(n) density for the embedded system (A) and a DFT or HF density for the environment (B). A Hartree-Fock calculation is then carried out during which the embedding potential is added to the Fock operator. The embedded Hartree-Fock orbitals act as an input for the subsequent ADC calculation which yields the embedded properties (vertical excitation energies, oscillator strengths, etc.). Further information on the FDE-ADC method and FDE-ADC job control are described in Section 11.7.1.1.