Article ID Journal Published Year Pages File Type
5394653 Computational and Theoretical Chemistry 2012 15 Pages PDF
Abstract
► We discuss the role of the choice of coordinates for the convergence of quantum dynamical simulations. ► We discuss several illustrative examples. ► We provide new sets of curvilinear coordinates for malonaldehyde and benzopyran.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
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