next up previous contents index
Next: The Direct COSMO-RS method Up: Treatment of Solvation Effects Previous: Iterative MP2 COSMO:   Contents   Index

Vertical excitations and Polarizabilities for TDDFT, TDA and RPA:

The escf program accounts for the COSMO contribution to the excitation energies and polarizabilities. The COSMO settings have to be defined for the underlying COSMO dscf or ridft calculation. In case of the excitation energies the solvent response will be divided into the so-called slow and fast term [171,176]. The screening function of the fast term depends on the refractive index of the solvent which can be defined in the input. If only the COSMO influence on the ground state should be taken into account we recommend to perform a normal COSMO calculation (dscf or ridft) and to switch off COSMO (i.e. deactivate $cosmo) before the escf calculation.