Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
KP Kepp - Coordination Chemistry Reviews, 2013 - Elsevier
Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …
molecular information on chemical stability, reactivity, and electronic structure across the …
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) …
Intricacies of van der Waals interactions in systems with elongated bonds revealed by electron-groups embedding and high-level coupled-cluster approaches
Noncovalent interactions between molecules with stretched intramonomer covalent bonds
are a fascinating, yet little studied area. This shortage of information stems largely from the …
are a fascinating, yet little studied area. This shortage of information stems largely from the …
The externally corrected coupled cluster approach with four-and five-body clusters from the CASSCF wave function
E Xu, S Li - The Journal of chemical physics, 2015 - pubs.aip.org
An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples)
approach employing four-and five-body clusters from the complete active space self …
approach employing four-and five-body clusters from the complete active space self …
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) …