Chapter 17
Embedding and Solvation Effects

TURBOMOLE provides provides a number of different embedding schemes to model the interaction of the quantum system with environments. They reach from a simple point charge embedding to the continuum solvation model cosmo and the atomistic polarizable embedding.

Most of these schemes ignore each other. So they should not be used in combination unless it has been tested that the chosen combination works indeed correctly together.

The embeddings schemes differ also in the extent to which they have been implemented in the different programs and for different functionalities.

 17.2 Treatment of Solvation Effects with Cosmo
 17.3 Frozen Density Embedding calculations
  17.3.1 Background Theory
  17.3.2 Frozen Density Embedding calculations using the FDE script
  17.3.3 Options
  17.3.4 FDE with hybrid and orbital-dependent functionals
 17.4 Periodic Electrostatic Embedded Cluster Method
  17.4.1 General Information
  17.4.2 Theoretical Background
  17.4.3 Calculation Setup
 17.5 Polarizable embedding calculations
  17.5.1 Theory
  17.5.2 Computational details: SCF calculations
  17.5.3 Computational details: PERI-CC2 calculations