Explicitly correlated quantum chemistry methods for high-spin open-shell molecules

Gerald Knizia
The calculation of the electronic structure of molecules solely from first principles is a subject of intensive research programs worldwide. The goal of these efforts is to develop efficient computational methods for determining molecular properties. Such methods are based on quantum mechanical many-body methods, which allow for a correct description of the complex correlated motion of electrons. However, despite the immense advances in the computational capabilities during the last decades, highly accurate calculations are still...
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