Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

J Shen, P Piecuch - Chemical Physics, 2012 - Elsevier
After reviewing recent progress in the area of the development of coupled-cluster (CC)
methods for quasi-degenerate electronic states that are characterized by stronger non …

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active …

J Shen, P Piecuch - The Journal of chemical physics, 2013 - pubs.aip.org
The full and active-space doubly electron-attached (DEA) and doubly ionized (DIP) equation-
of-motion coupled-cluster (EOMCC) methods with up to 4-particle–2-hole (4p-2h) and 4-hole …

Combining active-space coupled-cluster methods with moment energy corrections via the CC (P; Q) methodology, with benchmark calculations for biradical transition …

J Shen, P Piecuch - The Journal of chemical physics, 2012 - pubs.aip.org
We have recently suggested the CC (P; Q) methodology that can correct energies obtained
in the active-space coupled-cluster (CC) or equation-of-motion (EOM) CC calculations …

Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations

NP Bauman, J Shen, P Piecuch - Molecular Physics, 2017 - Taylor & Francis
We have recently proposed the CC (P; Q) methodology that provides a systematic approach
to correcting the energies obtained in active-space coupled-cluster (CC) calculations for the …

Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical …

J Shen, P Piecuch - Journal of Chemical Theory and Computation, 2012 - ACS Publications
We have recently developed a flexible form of the method of moments of coupled-cluster
(CC) equations and the CC (P; Q) hierarchy, which enable one to correct the CC and …

[HTML][HTML] High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons

JE Deustua, J Shen, P Piecuch - The Journal of Chemical Physics, 2021 - pubs.aip.org
We recently proposed a novel approach to converging electronic energies equivalent to
high-level coupled-cluster (CC) computations by combining the deterministic CC (P; Q) …

Benchmarking the semi-stochastic CC (P; Q) approach for singlet–triplet gaps in biradicals

A Chakraborty, SH Yuwono, JE Deustua… - The Journal of …, 2022 - pubs.aip.org
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster
(CC) energetics, such as those obtained in the CC calculations with singles, doubles, and …

State‐specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

S Chattopadhyay, RK Chaudhuri… - Journal of …, 2015 - Wiley Online Library
Adaptation of improved virtual orbitals (IVOs) in state‐specific multireference perturbation
theory using Møller–Plesset multipartitioning of the Hamiltonian (IVO‐SSMRPT) is examined …

Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2 …

J Shen, P Piecuch - Molecular Physics, 2014 - Taylor & Francis
We have recently developed the full and active-space doubly electron-attached (DEA) and
doubly ionised (DIP) equation-of-motion coupled-cluster (EOMCC) methods with up to 4 …

New coupled cluster approaches based on the unrestricted Hartree–Fock reference for treating molecules with multireference character

J Shen, E Xu, Z Kou, S Li - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Here we review the basic formalism, implementation details, and performance of two newly
developed coupled cluster (CC) methods based on the unrestricted Hartree–Fock (UHF) …