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Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density

Danny Schlüns1, Mirko Franchini2,3, Andreas W Götz4

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, Münster, 48149, Germany.

Journal of Computational Chemistry
|December 3, 2016
PubMed

Keywords:
analytical gradientsgeometry optimizationsubsystem density functional theory

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