Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods
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 …
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 …
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 …
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 …
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 …
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
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 …
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 …
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 …
(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
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) …
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
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 …
(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 …
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 …
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 …
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
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) …
developed coupled cluster (CC) methods based on the unrestricted Hartree–Fock (UHF) …