High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states (original) (raw)
High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
Marcel Nooijen
Chemical Physics Letters, 2000
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Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States
So Hirata
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Simplified methods for equation-of-motion coupled-cluster excited state calculations
Rodney Bartlett
Chemical Physics Letters, 1996
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Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
Lucas Visscher
The Journal of Chemical Physics
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Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules
Sudip Sasmal
Physical Review A, 2014
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Calculation of molecular ionization potentials using single- and multireference coupled-cluster methods. Application of methyleneamine, CH2NH, and methylenephosphine, CH2PH
Rodney Bartlett
Journal of the American Chemical Society, 1989
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Towards a pair natural orbital coupled cluster method for excited states
Róbert Izsák
The Journal of chemical physics, 2016
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Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations
Róbert Izsák
WIREs Computational Molecular Science, 2019
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Search of truncation of ( N −1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach
Prof. Ranendu Kumar Nath
Journal of Computational Chemistry, 2013
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Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states
Malaya Kumar Nayak
The Journal of Chemical Physics, 2020
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Relativistic coupled cluster theory for excited states at a general excitation rank : applications to diatomic molecules
Timo Fleig
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A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
Sonia Coriani
2019
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Excited and ionized states of the ozone molecule with full triples coupled cluster methods
Piotr Zerzucha
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A near-linear scaling equation of motion coupled cluster method for ionized states
Róbert Izsák
The Journal of chemical physics, 2018
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The construction of semi-diabatic potential energy surfaces of excited states for use in excited state AIMD studies by the equation-of-motion coupled-cluster method
Kyoung Baeck
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Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
Trygve Helgaker
1998
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Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states
Marcel Nooijen
Molecular Physics, 2013
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Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
Prashant Uday Manohar
The Journal of Chemical Physics, 2009
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Targeting doubly-excited states with Equation of Motion Coupled Cluster theory restricted to double excitations
Katharina Boguslawski
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Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
Daniel Crawford
Chemical Physics Letters, 2002
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Coupled cluster methods including triple excitations for excited states of radicals
Daniel Crawford
The Journal of Chemical Physics, 2005
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A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
Róbert Izsák
The Journal of Chemical Physics, 2019
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Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential
Malaya Kumar Nayak
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Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
Trygve Helgaker
2000
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Ionization potentials and excitation energies of the alkali-metal atoms by the relativistic coupled-cluster method
Ephraim Eliav
Physical Review A, 1994
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Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)]
Rodney Bartlett
The Journal of Chemical Physics, 2001
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A Similarity Transformed Second-order Approximate Coupled Cluster Method for the Excited States: Theory, Implementation, and Benchmark
Soumi Haldar
The Journal of Chemical Physics, 2021
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Open-shell coupled-cluster method: Direct calculation of excitation energies
Azizul Haque
Chemical Physics Letters, 1986
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Erratum:Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis[J. Chem. Phys.[bold 114,] 3919 (2001 …
Grabowski Ireneusz
The Journal of Chemical …, 2001
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