An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

Keywords

Configuration interaction, Multireference configuration interaction, Coupling (piping), Simple (philosophy), Full configuration interaction

References

• A new direct CI method for large CI expansions in a small orbital spacePer E. M. Siegbahn — 1984
• The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene moleculePaul Saxe, Douglas J. Fox, Henry F. Schaefer — 1982
• The self‐consistent electron pairs method for multiconfiguration reference state functionsHans‐Joachim Werner, Ernst-Albrecht Reinsch — 1982
• A programmable spin-free method for configuration interactionC. R. Sarma, Sten Rettrup — 1977
• A new determinant-based full configuration interaction methodPeter J. Knowles, Nicholas C. Handy — 1984
• On the evaluation of CI matrix elements for a canonically ordered basisPaul J.A. Ruttink — 1978
• A recursive formula for Young's orthogonal representationSten Rettrup — 1977
• Calculation of the one-electron coupling coefficients in the configuration interaction methodWłodzisław Duch — 1986
• Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurationsPer E. M. Siegbahn — 1980
• The alchemy configuration interaction method. I. The symbolic matrix method for determining elements of matrix operatorsB. Liu, M. Yoshimine — 1981
• Unitary-group approach to the many-electron correlation problem: Relation of Gelfand and Weyl tableau formulationsJosef Paldus — 1976
• Multi-root configuration interaction calculationsNicholas C. Handy — 1980
• Symmetric group graphical approach to the direct configuration interaction methodWłodzisław Duch, Jacek Karwowski — 1982

Cited by

• Spin-orbit coupling splitting in the X(2)Π, A(2)Δ, B(2)Σ(-), C(2)Σ(+), D(2)Σ(+), F(2)Π and a(4)Σ(-) Λ-S states of SiH radical.Deheng Shi, Peiling Li, Zunlue Zhu — 2013
• High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex.Barbara Mengozzi — 2004
• First principles determination of the bound levels of HeLi-.Beverly Lunsford — 2002
• Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.O. M. Lemine, A. Alyamani, M. Sajieddine — 2005
• Ion chemistry of NOO+.Mashhoor Dawood Al-Asfoor — 2006
• The blue Xe4+ cation: experimental detection and theoretical characterization.泰祥 木村, 健司 松田, 真吾 木下 — 2007
• Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals.Lara Porras, Ana María — 2007
• Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.S. Woittequand, Denis Duflot, Maurice Monnerville — 2007
• Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.Алпацкая Елена Геннадьевна, Макуров Дмитрий Сергеевич — 2010
• Electronic structure of the [MgO3]+ cation.Sotirios Liaskos, Lei Jiang, Alexei Lapouchnian — 2012
• Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods.健 吉田, 裕美 喜多, 公宏 樋野 — 2015
• Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study.ดาวรุ่ง ดอนสมจิตร, ดร.ประจักร บัวผัน — 2016
• Electronic and spectroscopic characterizations of SNP isomers.Mahmood Nazar Mohamed — 2018
• Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3.Valentyn Shapovalov — 2021
• Theoretical Studies on the ultrafast photodissociation of moleculesEmma Louise Chapman — 2009
• Theoretical study of the A–X transition in C2B−Céline Léonard, D. Panten, P. Rosmus — 2001
• Quantum chemical characterization of the X(^1 A_1 )X~(1A1), a(^3 B_1 )a~(3B1), A(^1 B_1 )A~(1B1) and B(2^1A_1 )B~(21A1) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylGeorge B. Bacskay — 2014
• A theoretical investigation of the A3Π–X3Σ− transition in SOAntonio Carlos Borin, Fernando R. Ornellas — 2000
• Product-state control of bi-alkali-metal chemical reactionsEdmund Meyer, John L. Bohn — 2010
• Photoionization spectroscopy of nucleobases and analogues in the gas phase using synchrotron radiation as excitation light source.Martin Schwell, M. Hochlaf — 2015

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