Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

In this tutorial review, we present some effective methodologies available for the simulation of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules. They have been integrated into a unified platform and extended to support a wide range of spectroscopies. The resul...

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Veröffentlicht in:	International journal of quantum chemistry 2016-11, Vol.116 (21), p.1543-1574
Hauptverfasser:	Bloino, Julien, Baiardi, Alberto, Biczysko, Malgorzata
Format:	Artikel
Sprache:	eng
Schlagworte:	anharmonic vibrational spectroscopy Chemistry computational spectroscopy large amplitude motion medium-to-large molecules Physical chemistry Quantum physics vibronic spectroscopy
Online-Zugang:	Volltext
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