Multireference nature of chemistry: The coupled-cluster view

DI Lyakh, M Musiał, VF Lotrich, RJ Bartlett - Chemical reviews, 2012 - ACS Publications
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 …

Seniority zero pair coupled cluster doubles theory

T Stein, TM Henderson, GE Scuseria - The Journal of chemical physics, 2014 - pubs.aip.org
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 …

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories

FA Evangelista, WD Allen, HF Schaefer - The Journal of chemical …, 2007 - pubs.aip.org
Simple closed-form expressions are derived for the “same vacuum” renormalization terms
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

FA Evangelista, WD Allen, HF Schaefer - The Journal of chemical …, 2006 - pubs.aip.org
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 …

On the electronically excited states of uracil

E Epifanovsky, K Kowalski, PD Fan… - The Journal of …, 2008 - ACS Publications
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 …

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) …

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 …

Numerical and theoretical aspects of the DMRG-TCC method exemplified by the nitrogen dimer

FM Faulstich, M Máté, A Laestadius… - Journal of chemical …, 2019 - ACS Publications
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 …

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 …