We present the development and assessment on the accuracy of a perturbative approach for Monte Carlo simulations using a hybrid ab initio quantum mechanical/molecular mechanics (QM/MM) potential. The central idea of this approach is that for most solvent moves, the changes in the solute wavefunction
Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach
✍ Scribed by Rivalta, Ivan; Nenov, Artur; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco
- Book ID
- 120537578
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 885 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0020-7608
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