Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
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 …
Adaptive multiconfigurational wave functions
FA Evangelista - The Journal of Chemical Physics, 2014 - pubs.aip.org
A method is suggested to build simple multiconfigurational wave functions specified
uniquely by an energy cutoff Λ. These are constructed from a model space containing …
uniquely by an energy cutoff Λ. These are constructed from a model space containing …
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) …
Relaxed active space: Fixing tailored-CC with high order coupled cluster. I
A Melnichuk, RJ Bartlett - The Journal of chemical physics, 2012 - pubs.aip.org
Several single reference (SR-CC) coupled cluster methods are shown to work for
traditionally multi-reference (MR) problems such as bond breaking subject to restricted …
traditionally multi-reference (MR) problems such as bond breaking subject to restricted …
Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions
K Gururangan, P Piecuch - The Journal of Chemical Physics, 2023 - pubs.aip.org
ABSTRACT A novel approach to rapidly converging high-level coupled-cluster (CC)
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …