Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)
Author:
Affiliation:
1. Department of Chemistry and Department of Physics, Indiana University, 800 East Kirkwood Avenue, Bloomington, Indiana 47405, United States
Funder
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct5002347
Reference116 articles.
1. Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects
2. Impact of Nuclear Quantum Effects on the Molecular Structure of Bihalides and the Hydrogen Fluoride Dimer
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