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Dkh

May 26, 2018

Wolf, Reiher, and Hess’s Douglas-Kroll-Hess relativistic correction

Computation of Wolf, Reiher, and Hess’s Douglas-Kroll-Hess relativistic correction at 2nd-4th order wrapped in CMake for the Psi4 project.

It is based on these publications

  • A. Wolf, M. Reiher, B. A. Hess, J. Chem. Phys. 117, 9215 2002; http//dx.doi.org/10.1063/1.1515314
  • M. Reiher, A. Wolf, J. Chem. Phys. 121, 10945 2004; http//dx.doi.org/10.1063/1.1818681

WWW http//www.reiher.ethz.ch/software/dkh-x2c.html