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Center for Nonlinear Studies |
Solvent effects are a crucial component of any ab initio protocol that aims to a direct comparison between theory and experiment. Molecular energies, structures and properties are often affected in a significant way by the solvent or – more in general – by the microscopic environment. Implicit models represent an inexpensive yet accurate way to account for solvent effects as they do not require an atomistic description of the solvent itself.
The Polarizable Continuum Model (PCM) is a well established implicit solvent model that has been successfully used to compute ground state energies and structures, using many different classical and quantum methods. Solvent effects on a variety of spectroscopic properties have also been described using PCM. Despite its apparent simplicity, a state of the art implementation of PCM is far from simple and many crucial aspects of the model, which are now hidden “under the hoodâ€, took many years of development to reach the present form.
Today, one of the most challenging applications of PCM is the description of excited states in solution. Multiple approaches to the problem have been proposed, but despite their individual merits and success stories, they appear to be incompatible with one another. Moreover, all these methods have serious shortcomings which effectively prevent their use to study excited states dynamics.
Host: Josiah Bjorgaard