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physics.chem-ph2019★ 47 cited
Generalized Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified…
physics.chem-ph2019★ 60 cited
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
Janus J. Eriksen, Jürgen Gauss
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expans…