7.8 Coupled-Cluster Excited-State and Open-Shell Methods

7.8.11 Implicit solvent models in EOM-CC/MP2 calculations.

Vertical excitation/ionization/attachment energies can be computed for all EOM-CC/MP2 methods using a non-equilibrium C-PCM model. To perform a PCM-EOM calculation, one has to invoke the PCM (SOLVENT_METHOD to PCM in the $rem block) and specify the solvent parameters, i.e. the dielectric constant ϵ and the squared refractive index n2 (DIELECTRIC and DIELECTRIC_INFI in the $solvent block). If nothing is given, the parameters for water will be used by default. For EOM methods, only the simplest model, C-PCM, is implemented. More sophisticated flavors of PCM are available for ADC methods (see Section 7.9.7). For a detailed description of PCM theory, see Sections 7.9.7, 12.2.2 and 12.2.3.

Note:  Only energies and unrelaxed properties can be computed (no gradient).

Note:  Symmetry is turned off for C-CPM calculations.