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Comparison of Born-Oppenheimer and Atom-Centered Density Matrix Propagation Methods for Ab Initio Molecular Dynamics

Comparison of Born-Oppenheimer and Atom-Centered Density Matrix Propagation Methods for Ab Initio Molecular Dynamics. H. Bernhard Schlegel Dept. of Chemistry, Wayne State U. Detroit, Michigan 48202, USA. Approaches for Ab Initio Molecular Dynamics. Born-Oppenheimer Dynamics

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