The Frozen-Density-Embedding (FDE) option invokes calculation of the effective embedding potential introduced by Wesolowski and Warshel [184] in order to take into account the effect of the environment on the electronic structure of an embedded system. The embedding potential (Eq. 3 in Ref. [240]) depends explicitly on electron densities corresponding to the embedded subsystem (e.g. a solvated molecule) and its environment (e.g. solvent). For a detailed review, see Ref. [205]. The ADF implementation of the method is described in detail in Ref. [185,217]. The implementation of FDE in ADF2007 has been completely revised and improved. Therefore, the input format has been changed with respect to ADF2006.
A time-dependent linear-response generalization of this embedding scheme was derived in Ref. [186]. Its implementation in an approximate form, which assumes a localized response of the embedded system only, is described in the supplementary material to Ref. [187]. For possible drawbacks and pitfalls in connection with this approximation, see Refs. [185,190,193].
A generalization of the FDE scheme to the calculation of NMR shieldings has been given in Ref. [218], where also the approximations involved and possible problems are discussed.
With the exception of interaction energies, the current implementation in ADF only allows the calculation of molecular properties that only depend on the electron density and of response properties using TDDFT. For an application to the calculation of several molecular properties in solution and a comparison to the DRF model also available in ADF, see Ref. [190]. For further applications of the ADF implementation, see Ref. [189] (weakly interacting complexes), Refs. [185,190-192] (solvent effects), and Refs. [206-207] (other environment effects).
FDE Input
