XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Coupled-cluster methods for molecular solutes described with the framework of the Polarizable Continuum Model.
Roberto Cammi
Dipartimento di Chimica, UniversitÓ di Parma, Parma, ITALY
A major concern of the modern Quantum Chemistry is the study of molecular properties and processes in solution. One of the most effective approach for the description of solvation effects makes uses of a representation of the solvent as continuum responsive distribution. Considering an ab-initio QM description of the solute, the procedure is based on the definition of an effective Hamiltonian which contains a solute-solvent interaction operator of integral type with a two body kernel. The corresponding effective Schroedinger equation is non-linear and its solution requires a suitable generalization of the standard procedures of ab-initio calculation in gas-phase.
Within the several version of continuous solvation model, the Polarizable Continuum Model of Tomasi and co-worker [1,2] is one of the most popular, due to its capability to treat in an unified computational framework solvent effects on the electronic structure, geometry and a wide range of other molecular properties, at various QM levels. However, only recently the PCM has been extended to the ab-initio coupled-cluster level [3-7]. In this talk we describe the basic features involved in this extension, including:
1.analytical gradients for ground and excited electronic states,
2.the study of the excited states by using the SAC-CI and EOM-CC approaches,
3.the linear response functions for the evaluation of dynamical properties of molecular solutes.


References
[1] Miertus, S., Scrocco, E., Tomasi, J., Chem. Phys. 55(1981),117.
[2] J. Tomasi, B. Mennucci and R. Cammi, Chem. Rev., 105(2005)2999.
[3] Cammi, R., J. Chem. Phys., 131(2009),164104.
[4] Cammi, R., Fukuda, R., Ehara, M., Nakatsuji, H., J. Chem. Phys., 133(2010),024104.
[5] Cammi, R., Int. J. Quantum. Chem., 110 (2010),3040.
[6] Fukuda, R., Ehara, M., Nakatsuji, H., Cammi, R., J. Chem. Phys., 134(2011),104109.
[7] Cammi, R., Int. J. Quantum. Chem., submitted


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