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

7.10.16 Implicit Solvent Models in EOM-CC/MP2 Calculations

(February 4, 2022)

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 7.11.10). For a detailed description of PCM theory, see Sections 7.11.10, 11.2.3 and 11.2.4.

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

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