Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods

In a recent article [R. Cammi, S. Corni, B. Mennucci, and J. Tomasi, J. Chem. Phys. 122, 104513 (2005)], we demonstrated that the state-specific (SS) and the linear-response (LR) approaches, two different ways to calculate solute excitation energies in the framework of quantum-mechanical continuum m...

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Veröffentlicht in:	The Journal of chemical physics 2005-10, Vol.123 (13), p.134512-134512
Hauptverfasser:	Corni, S, Cammi, R, Mennucci, B, Tomasi, J
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Simulation Electronics Models, Molecular Models, Theoretical Solvents - chemistry
Online-Zugang:	Volltext
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