Open-shell coupled-cluster method: Direct calculation of excitation energies (original) (raw)
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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A note on the direct calculation of excitation energies by quasi-degenerate MBPT and coupled-cluster theory
Debashis Mukherjee
Chemical Physics Letters, 1986
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Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH, CO, and HO
Trygve Helgaker
The Journal of Chemical …, 1990
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Direct evaluation of one-electron properties in coupled cluster methods
Jozef Noga
Theoretica Chimica Acta, 1990
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Partition of electronic excitation energies: the IQA/EOM-CCSD method
Aurora Costales
Physical Chemistry Chemical Physics, 2019
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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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Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
Stephan P. A. Sauer
Http Dx Doi Org 10 1080 00268976 2013 858192, 2014
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High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
Rodney Bartlett
Chemical Physics Letters, 2000
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An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen
Magnus Rittby
The Journal of Physical Chemistry, 1988
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Ionization potential and excitation energy calculations for Ba+ using the relativistic coupled-cluster method
Sonjoy Majumder
Physical Review A, 2001
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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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Application of the iterative difference-dedicated configuration interaction method to the determination of excitation energies in some benchmark systems: Be, CH+, BH and CH2
Victoria Garcia Munhoz
Theoretical Chemistry Accounts, 1997
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First-principles calculations of electronic excitations in clusters
O. Pulci, Maurizia Palummo
International Journal of Quantum Chemistry, 2000
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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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A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods
Marcel Nooijen
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Molecular applications of open-shell coupled cluster theory for energy difference calculations: ionization and auger spectra of F2
Debashis Mukherjee
Chemical Physics Letters, 1986
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Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH sup + , CO, and H sub 2 O
Palle Jorgensen
J Chem Phys, 1990
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Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States
So Hirata
Journal of Chemical Theory and Computation, 2007
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Ionization potentials and excitation energies of the alkali-metal atoms by the relativistic coupled-cluster method
Yasuyuki Ishikawa
Physical Review A, 1994
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Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
Trygve Helgaker
The Journal of chemical …, 1996
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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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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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Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
Hans Jørgen Aagaard Jensen
The Journal of Chemical Physics, 1990
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Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach
Hansly Hu
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A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach
Sangita Sen, Avijit shee
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Applications of open-shell coupled cluster theory using an eigenvalue-independent partitioning technique: Approximate inclusion of triples in IP calculations
Debasis Mukhopadhyay
Chemical Physics Letters, 1989
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