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 …
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 …
Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
JB Robinson, PJ Knowles - The Journal of Chemical Physics, 2013 - pubs.aip.org
We show that, by making use of the linked tensor objects inherent to the approach, Orbital-
optimised Quasi-Variational Coupled Cluster Theory (OQVCCD) leads naturally to a …
optimised Quasi-Variational Coupled Cluster Theory (OQVCCD) leads naturally to a …
Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules
We report an efficient implementation of the coupled cluster (CC) singles, doubles, and a
hybrid treatment of triples based on the split virtual orbitals (SVO-CCSD (T)-h) method [J …
hybrid treatment of triples based on the split virtual orbitals (SVO-CCSD (T)-h) method [J …
A comparative study on seniority-based MO and VB calculations of the singlet and triplet energy gaps of open-shell molecules
C Zhou, Z Chen, W Wu - Computational and Theoretical Chemistry, 2017 - Elsevier
The recently proposed truncated configuration interaction (CI) approach based on the
seniority number (Ω), which is defined as the number of singly occupied orbitals in a Slater …
seniority number (Ω), which is defined as the number of singly occupied orbitals in a Slater …
[图书][B] Merging active-space and renormalized coupled-cluster methods via the CC (P; Q) formalism, with applications to chemical reaction profiles and singlet-triplet …
NP Bauman - 2016 - search.proquest.com
The development of accurate and computationally efficient wave function methods that can
capture and balance dynamical and non-dynamical many-electron correlation effects to …
capture and balance dynamical and non-dynamical many-electron correlation effects to …
Parameterized excitation operators for coupled cluster method
Q Jie - arXiv preprint arXiv:1412.2484, 2014 - arxiv.org
We present a coupled cluster method (CCM) with optimized excitation operators. The
efficiency comes from a parameterized form of excitation operators. The parameters are …
efficiency comes from a parameterized form of excitation operators. The parameters are …
[图书][B] Deflating the dimentionality curse in electronic structure calculations
A Melnichuk - 2013 - search.proquest.com
Many-body problems whether classical or quantum suffer from what is known as a
dimensionality curse. In solving physical problems, we are generally interested in …
dimensionality curse. In solving physical problems, we are generally interested in …