1,721,118 research outputs found
Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution
No full textA coupled-cluster (CC) response functions theory for molecular solutes
described with the framework of the polarizable continuum model (PCM) is
presented. The theory is an extension to the dynamical molecular
properties of the PCM-CC analytic derivatives recently proposed for the
calculation of static molecular properties (Cammi, J. Chem Phys 2009,
131, 164104). The theory is presented for linear and quadratic response
functions, and the operative expressions of these response functions can
accurately account for the nonequilibrium solvation effects. The
excitation energies and transition moments of the solvated chromophores
have been determined from the linear response functions. Accurate
expressions for gradients of excitation energies for the evaluation of
the excited state properties have been also discussed
Molecular Response Functions for the Polarizable Continuum Model
No full textThis 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
Recent Advances in the Coupled-Cluster Analytical Derivatives Theory for Molecules in Solution Described Within the Polarizable Continuum Model (PCM) Method
No full textCoupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method
No full text
Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives
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