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.
@article{arxiv.1512.09267,
title = {New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation},
author = {Stefan Knecht and Erik Donovan Hedegård and Sebastian Keller and Arseny Kovyrshin and Yingjin Ma and Andrea Muolo and Christopher J. Stein and Markus Reiher},
journal= {arXiv preprint arXiv:1512.09267},
year = {2017}
}