Paper Citing NAMD - Abstract
Lupieri, Paola; Ippoliti, Emiliano; Altoe, Piero; Garavelli, Marco; Mwalaba, M.; Carloni, Paolo
Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6:3403-3409, NOV 2010
We present Car-Parrinello and Car-Parrinello/molecular mechanics simulations of the structural, vibrational, and electronic properties of formaldehyde in water. The calculated properties of the molecule reproduce experimental values and previous calculations. The n -> pi* excitation energy, calculated with TDDFT and CASPT2, agrees with experimental data. In particular, it shows a blue shift on going from the gas phase to aqueous solution. Temperature and wave function polarization contributions have been disentangled.
