[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
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 …
Efficient computer implementation of the renormalized coupled-cluster methods: the r-ccsd [t], r-ccsd (t), cr-ccsd [t], and cr-ccsd (t) approaches
The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster
(CC) methods of the CCSD [T] and CCSD (T) types have been implemented using …
(CC) methods of the CCSD [T] and CCSD (T) types have been implemented using …
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch, M Włoch - The Journal of chemical physics, 2005 - pubs.aip.org
Completely renormalized (CR) coupled-cluster (CC) approaches, such as CR-CCSD (T), in
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
The single-reference coupled-cluster CC theory1–5 has become the de facto standard for
high accuracy molecular electronic structure calculations cf., eg, Refs. 6–11, and references …
high accuracy molecular electronic structure calculations cf., eg, Refs. 6–11, and references …
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
The recently developed new approach to the many-electron correlation problem in atoms
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Simple closed-form expressions are derived for the “same vacuum” renormalization terms
that arise in state-specific multireference coupled cluster (MRCC) theories. Explicit …
that arise in state-specific multireference coupled cluster (MRCC) theories. Explicit …
Coupled cluster downfolding theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials …
The recently introduced coupled cluster (CC) downfolding techniques for reducing the
dimensionality of quantum many-body problems recast the CC formalism in the form of the …
dimensionality of quantum many-body problems recast the CC formalism in the form of the …
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
Accurately describing the relative energetics of alternative bis (μ-oxo) and μ-η2: η2 peroxo
isomers of Cu2O2 cores supported by 0, 2, 4, and 6 ammonia ligands is remarkably …
isomers of Cu2O2 cores supported by 0, 2, 4, and 6 ammonia ligands is remarkably …