New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.

@article{Knecht2016NewAF,
  title={New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.},
  author={Stefan Knecht and Erik Donovan Hedeg{\aa}rd and Sebastian Keller and Arseny Kovyrshin and Yingjin Ma and Andrea Muolo and Christopher J Stein and Markus Reiher},
  journal={Chimia},
  year={2016},
  volume={70 4},
  pages={
          244-51
        }
}
  • Stefan Knecht, Erik Donovan Hedegård, +5 authors Markus Reiher
  • Published in Chimia 2016
  • Physics, Chemistry, Medicine
  • Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox. 

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