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Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation
Susi Lehtola, Norm M. Tubman, K. Birgitta Whaley +1
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the…
Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes
Susi Lehtola, John Parkhill, Martin Head-Gordon
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, whi…
Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models
Susi Lehtola, John Parkhill, Martin Head-Gordon
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (…