The integral equation formalism (IEF) is a recent method (the grounds have been elaborated at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM level with the aid of apparent surface charges (ASC). IEF uses a new formalism of this problem, based on integral operators never used before in the chemical community and it manages to treat on the same footing linear isotropic solvent models, as well as anisotropic liquid crystals and ionic solutions. In this overview we emphasize the good performances of IEF at the lowest level of its potentialities, i.e. for isotropic solvents, as a new approach to compute solvation free energies and properties (dipole hyperpolarizabilities) of molecular solutes, as well as energy gradients for geometry optimization procedures. Finally we present a new IEF implementation of the nonequilibrium problem for electronic spectra which appears to be decidedly competitive with the previous more standard ASC formulations.

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

TOMASI, IACOPO;MENNUCCI, BENEDETTA;
1999

Abstract

The integral equation formalism (IEF) is a recent method (the grounds have been elaborated at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM level with the aid of apparent surface charges (ASC). IEF uses a new formalism of this problem, based on integral operators never used before in the chemical community and it manages to treat on the same footing linear isotropic solvent models, as well as anisotropic liquid crystals and ionic solutions. In this overview we emphasize the good performances of IEF at the lowest level of its potentialities, i.e. for isotropic solvents, as a new approach to compute solvation free energies and properties (dipole hyperpolarizabilities) of molecular solutes, as well as energy gradients for geometry optimization procedures. Finally we present a new IEF implementation of the nonequilibrium problem for electronic spectra which appears to be decidedly competitive with the previous more standard ASC formulations.
Tomasi, Iacopo; Mennucci, Benedetta; E., Cances
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/203766
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