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

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arxiv 1512.09267 v2 pith:X7CEUECF submitted 2015-12-31 physics.chem-ph cond-mat.str-elphysics.comp-ph

classification physics.chem-phcond-mat.str-elphysics.comp-ph
keywords chemicalmoleculesquantumalgorithmapproachescalculationscomponentscompounds
verification ladder T0 review T1 audit T2 compute T3 formal
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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 newcomputational toolbo x 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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