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

Abstract

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.

19 pages, 1 table

References in corpus (2)

• Automated Selection of Active Orbital Spaces
• Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory

Cited by in corpus (39)

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