Molecular Response Functions for the Polarizable Continuum Model

1. Front Matter

   Pages i-xvi

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2. The PCM Model

   • Roberto Cammi

   Pages 1-11

3. Analytical Derivatives Theory for Molecular Solutes

   • Roberto Cammi

   Pages 13-22

4. General Response Theory for the Polarizable Continuum Model

   • Roberto Cammi

   Pages 23-36

5. Excitation Energies and Transition Moments from the PCM Linear Response Functions

   • Roberto Cammi

   Pages 37-45

6. Back Matter

   Pages 47-58

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This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

• Ab-initio Electronic Structure Methods
• Continuum Solvation Models
• Density Functional Theory
• Molecular Response Functions
• PCM
• Polarizable Continuum Model
• RFT
• Response Functions Theory

• Department of Chemistry, University of Parma, Parma, Italy

  Roberto Cammi

Professor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussian: Analytical derivatives theory for the Polarizable Continuum Model (PCM) Research Interests Development of coupled-cluster level theories for analytical derivatives and molecular response functions of molecules in solution described with the Polarizable Continuum Model New computational methods for the study of molecular properties and molecular processes at high pressure (of the order of GPa) Cavity field effects for chiroptical response functions of molecules in solution. Solvation thermodynamics

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