Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews Recently
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State‐specific multireference coupled‐cluster theory
A Köhn, M Hanauer, LA Mueck… - Wiley Interdisciplinary …, 2013 - Wiley Online Library
The multireference problem is considered one of the great challenges in coupled‐cluster
(CC) theory. Most recent developments are based on state‐specific approaches, which …
(CC) theory. Most recent developments are based on state‐specific approaches, which …
Seniority zero pair coupled cluster doubles theory
Coupled cluster theory with single and double excitations accurately describes weak
electron correlation but is known to fail in cases of strong static correlation. Fascinatingly …
electron correlation but is known to fail in cases of strong static correlation. Fascinatingly …
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 …
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
For the first time high-order excitations (n> 2) have been studied in three multireference
couple cluster (MRCC) theories built on the wave operator formalism:(1) the state-universal …
couple cluster (MRCC) theories built on the wave operator formalism:(1) the state-universal …
On the electronically excited states of uracil
Vertical excitation energies in uracil in the gas phase and in water solution are investigated
by the equation-of-motion coupled-cluster and multireference configuration interaction …
by the equation-of-motion coupled-cluster and multireference configuration interaction …
Complete active space iterative coupled cluster theory
R Feldmann, M Mörchen, J Lang… - The Journal of …, 2024 - ACS Publications
In this work, we investigate the possibility of improving multireference-driven coupled cluster
(CC) approaches with an algorithm that iteratively combines complete active space (CAS) …
(CC) approaches with an algorithm that iteratively combines complete active space (CAS) …
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
JR Gour, P Piecuch, M Włoch - The Journal of chemical physics, 2005 - pubs.aip.org
The previously developed active-space coupled-cluster (CC) and equation-of-motion (EOM)
CC methods are extended to radicals and other open-shell systems by combining them with …
CC methods are extended to radicals and other open-shell systems by combining them with …
Numerical and theoretical aspects of the DMRG-TCC method exemplified by the nitrogen dimer
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster
method tailored by matrix-product states. We investigate formal properties of the used …
method tailored by matrix-product states. We investigate formal properties of the used …
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
MW Łoch, MD Lodriguito, P Piecuch, JR Gour - Molecular Physics, 2006 - Taylor & Francis
Two recently proposed classes of non-iterative coupled-cluster (CC) methods derived from
the method of moments of CC equations (MMCC) are discussed. The first approach, termed …
the method of moments of CC equations (MMCC) are discussed. The first approach, termed …