Quantum chemical calculation of vibratio
✍
Johannes Neugebauer; Markus Reiher; Carsten Kind; Bernd A. Hess
📂
Article
📅
2002
🏛
John Wiley and Sons
🌐
English
⚖ 390 KB
👁 1 views
## Abstract In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the dou