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Using operators to expand the block matrices forming the Hessian of a molecular potential

Martin Carlsen1

  • 1Department of Applied Mathematics and Computer Science, Technical University of Denmark, Building 303B, DK-2800, Kongens Lyngby, Denmark.

Journal of Computational Chemistry
|April 18, 2014
PubMed

Keywords:
Hessianinternal coordinatesmolecular potentialsoperatorssecond-order derivatives

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