156 citations · 260 across the 4 of their papers we have counts for
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Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction
Enhua Xu, Motoyuki Uejima, Seiichiro L. Ten-no
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Describing Strong Correlation with Block-Correlated Coupled Cluster Theory
Qingchun Wang, Mingzhou Duan, Enhua Xu +2
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, w…
Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
Enhua Xu, Motoyuki Uejima, Seiichiro L. Ten-no
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster op…