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 …
Automatic construction of the initial orbitals for efficient generalized valence bond calculations of large systems
We propose an efficient general strategy for generating initial orbitals for generalized
valence bond (GVB) calculations which makes routine black-box GVB calculations on large …
valence bond (GVB) calculations which makes routine black-box GVB calculations on large …
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) …
A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces
An approximate coupled cluster singles, doubles, and triples (CCSDT) method based on the
unrestricted Hartree–Fock (UHF) reference, in which the contribution of triple excitations is …
unrestricted Hartree–Fock (UHF) reference, in which the contribution of triple excitations is …
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 …
The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree–Fock reference
A generalization of the coupled cluster (CC) singles, doubles, and a hybrid treatment of
connected triples [denoted as CCSD (T)-h][Shen et al, J. Chem. Phys. 132, 114115 (2010)] …
connected triples [denoted as CCSD (T)-h][Shen et al, J. Chem. Phys. 132, 114115 (2010)] …
A coupled cluster approach with a hybrid treatment of connected triple excitations: Implementation and applications for open-shell systems
An implementation of the coupled cluster (CC) singles, doubles, and a hybrid treatment of
connected triples [denoted as CCSD (T)-h], based on the unrestricted Hartree–Fock (UHF) …
connected triples [denoted as CCSD (T)-h], based on the unrestricted Hartree–Fock (UHF) …
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics
J Chen, W Zhuang - Chinese Journal of Chemical Physics, 2022 - pubs.aip.org
In this work, we review recent progress on the view of potential energy surfaces and
molecular dynamics study of water and its related reactions in the last decade or so. Some …
molecular dynamics study of water and its related reactions in the last decade or so. Some …
Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples
Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled
cluster singles, doubles, and perturbative triples | The Journal of Chemical Physics | AIP …
cluster singles, doubles, and perturbative triples | The Journal of Chemical Physics | AIP …
Single reference coupled cluster calculations for weakly bound alkaline-earth metal dimers in the ground state: a useful perturbative scheme for an iterative triples …
US Mahapatra, S Chattopadhyay - Molecular Physics, 2012 - Taylor & Francis
We apply here a new iterative triples correction for the single reference coupled-cluster
method with singles and doubles scheme (termed as CCSDT-1a+ d). All diagonal terms in …
method with singles and doubles scheme (termed as CCSDT-1a+ d). All diagonal terms in …