Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

Annual Review of Physical Chemistry ◽

10.1146/annurev.physchem.59.032607.093602 ◽

2008 ◽

Vol 59 (1) ◽

pp. 433-462 ◽

Author(s):

Anna I. Krylov

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Excited Species ◽

Electronically Excited ◽

Cluster Methods

Download Full-text

Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock‐space multireference coupled‐cluster and equation‐of‐motion coupled‐cluster methods

The Journal of Chemical Physics ◽

10.1063/1.460295 ◽

1991 ◽

Vol 94 (10) ◽

pp. 6670-6676 ◽

Author(s):

Leszek Meissner ◽

Rodney J. Bartlett

Keyword(s):

Excitation Energy ◽

Equation Of Motion ◽

Coupled Cluster ◽

Energy Calculations ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b10620 ◽

2017 ◽

Vol 122 (14) ◽

pp. 3653-3664 ◽

Author(s):

Natalie Orms ◽

Anna I. Krylov

Keyword(s):

Equation Of Motion ◽

Photoelectron Spectra ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules

Challenges and Advances In Computational Chemistry and Physics - Radiation Induced Molecular Phenomena in Nucleic Acids ◽

10.1007/978-1-4020-8184-2_3 ◽

2008 ◽

pp. 65-92 ◽

Author(s):

John D. Watts

Keyword(s):

Excited States ◽

Linear Response ◽

Equation Of Motion ◽

Coupled Cluster ◽

Electronically Excited States ◽

Coupled Cluster Methods ◽

Electronically Excited ◽

Cluster Methods

Download Full-text

Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

International Journal of Quantum Chemistry ◽

10.1002/qua.22367 ◽

2009 ◽

Vol 109 (14) ◽

pp. 3268-3304 ◽

Author(s):

Piotr Piecuch ◽

Jeffrey R. Gour ◽

Marta Włoch

Keyword(s):

Excited States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Key Concepts ◽

Cluster Methods

Download Full-text

Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt

The Journal of Chemical Physics ◽

10.1063/1.2042452 ◽

2005 ◽

Vol 123 (13) ◽

pp. 134113 ◽

Author(s):

Jeffrey R. Gour ◽

Piotr Piecuch ◽

Marta Włoch

Keyword(s):

Excited States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Download Full-text

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions

The Journal of Chemical Physics ◽

10.1063/1.4803883 ◽

2013 ◽

Vol 138 (19) ◽

pp. 194102 ◽

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Externally corrected singles and doubles coupled cluster methods for open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.474355 ◽

1997 ◽

Vol 107 (1) ◽

pp. 90-98 ◽

Author(s):

Xiangzhu Li ◽

G. Peris ◽

J. Planelles ◽

F. Rajadall ◽

J. Paldus

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Study of Heavy Elements by Relativistic Fock Space and Intermediate Hamiltonian Coupled Cluster Methods

Fundamental World of Quantum Chemistry ◽

10.1007/978-94-017-0448-9_17 ◽

2004 ◽

pp. 365-406 ◽

Author(s):

Uzi Kaldor ◽

Ephraim Eliav ◽

Arie Landau

Keyword(s):

Heavy Elements ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00192 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3135-3151 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

The Journal of Chemical Physics ◽

10.1063/1.1378323 ◽

2001 ◽

Vol 115 (2) ◽

pp. 643-651 ◽

Author(s):

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excited Electronic States ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Download Full-text