Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews Recently
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Benchmark studies of variational, unitary and extended coupled cluster methods
Comparative benchmark calculations are presented for coupled cluster theory in its standard
formulation, as well as variational, extended, and unitary coupled cluster methods. The …
formulation, as well as variational, extended, and unitary coupled cluster methods. The …
Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives
This work reviews the state-specific multireference coupled-cluster (CC) approaches which
have been developed as approximate methods for performing high-level quantum …
have been developed as approximate methods for performing high-level quantum …
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory
M Hanauer, A Koehn - The Journal of chemical physics, 2012 - pubs.aip.org
Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative
treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order …
treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order …
Error estimates for the Coupled Cluster method∗
T Rohwedder, R Schneider - ESAIM: Mathematical Modelling and …, 2013 - cambridge.org
The Coupled Cluster (CC) method is a widely used and highly successful high precision
method for the solution of the stationary electronic Schrödinger equation, with its practical …
method for the solution of the stationary electronic Schrödinger equation, with its practical …
A sequential transformation approach to the internally contracted multireference coupled cluster method
FA Evangelista, M Hanauer, A Köhn… - The Journal of chemical …, 2012 - pubs.aip.org
The internally contracted multireference coupled cluster (ic-MRCC) approach is formulated
using a new wave function ansatz based on a sequential transformation of the reference …
using a new wave function ansatz based on a sequential transformation of the reference …
State specific equation of motion coupled cluster method in general active space
L Kong, KR Shamasundar, O Demel… - The Journal of chemical …, 2009 - pubs.aip.org
The state specific equation of motion coupled cluster (SS-EOMCC) method is an internally
contracted multireference approach, applicable to both ground and excited states. Attractive …
contracted multireference approach, applicable to both ground and excited states. Attractive …
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 …
Calculations of potential energy surfaces using Monte Carlo configuration interaction
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-
state potential energy curves for a range of small molecules and compare the results with full …
state potential energy curves for a range of small molecules and compare the results with full …
A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
The complete-active-space coupled-cluster approach with single and double excitations
(CASCCSD) based on the ansatz of Oliphant and Adamowicz [J. Chem. Phys. 94, 1229 …
(CASCCSD) based on the ansatz of Oliphant and Adamowicz [J. Chem. Phys. 94, 1229 …