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Keyword

configuration interaction

Description: Configuration interaction is a quantum-chemistry method that approximates electronic states by combining multiple electron configurations in a variational wavefunction.
Wikidata ID: wiki/Q900672
OpenAlex ID: keywords/configuration-interaction
Effects of Configuration Interaction on Intensities and Phase Shifts
1961 · U. Fano · Physical Review · 11,169
A fifth-order perturbation comparison of electron correlation theories
1989 · Krishnan Raghavachari, Gary W. Trucks, et al. · Chemical Physics Letters · 8,509
Quadratic configuration interaction. A general technique for determining electron correlation energies
1987 · John A. Pople, Martin Head-Gordon, et al. · The Journal of Chemical Physics · 4,536
Electronic Energy Levels in the Trivalent Lanthanide Aquo Ions. I. Pr3+, Nd3+, Pm3+, Sm3+, Dy3+, Ho3+, Er3+, and Tm3+
1968 · W. T. Carnall, P. R. Fields, et al. · The Journal of Chemical Physics · 3,349
Second-order perturbation theory with a CASSCF reference function
1990 · Kerstin. Andersson, Per Aake. Malmqvist, et al. · The Journal of Physical Chemistry · 3,332
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods
1966 · Jiří Čížek · The Journal of Chemical Physics · 3,074
Configuration interaction calculations on the nitrogen molecule
1974 · Stephen R. Langhoff, Ernest R. Davidson · International Journal of Quantum Chemistry · 2,919
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
1988 · Peter J. Knowles, Hans-Joachim Werner · Chemical Physics Letters · 2,858
An efficient second-order MC SCF method for long configuration expansions
1985 · Peter J. Knowles, Hans-Joachim Werner · Chemical Physics Letters · 2,818
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
1994 · David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 2,618
Molecular Electronic‐Structure Theory
2000 · Trygve Helgaker, Poul Jørgensen, et al. · Wiley eBooks · 2,594
The Theory of Atomic Spectra
1952 · E. U. Condon, G. H. Shortley, et al. · American Journal of Physics · 2,436
A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
1953 · Rudolph Pariser, Robert G. Parr · The Journal of Chemical Physics · 1,983
A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
1953 · Rudolph Pariser, Robert G. Parr · The Journal of Chemical Physics · 1,645
Theory of Complex Spectra. II
1942 · Giulio Racah · Physical Review · 1,619
Methods of Molecular Quantum Mechanics
1971 · R. McWeeny, B. T. Sutcliffe, et al. · Physics Today · 1,616
Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem
1978 · Rodney J. Bartlett, George D. Purvis · International Journal of Quantum Chemistry · 1,575
The D alton quantum chemistry program system
2013 · Kestutis Aidas, Celestino Angeli, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 1,522
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Molecular electronic-structure theory
2000 · Mark A. Ratner · 1,469
A diagnostic for determining the quality of single-reference electron correlation methods
2009 · Timothy J. Lee, Peter R. Taylor · International Journal of Quantum Chemistry · 1,389
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Organic and Organometallic Molecular Magnetic Materials—Designer Magnets
1994 · Joel S. Miller, Arthur J. Epstein · Angewandte Chemie International Edition in English · 1,325
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
2021 · Evgeny Epifanovsky, Andrew T. B. Gilbert, et al. · The Journal of Chemical Physics · 1,318
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Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines
1968 · Janet Del Bene, H. H. Jaffé · The Journal of Chemical Physics · 1,272
Energy-adjusted pseudopotentials for the rare earth elements
1989 · M. Dolg, H. Stoll, et al. · Theoretical Chemistry Accounts · 1,263
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
2017 · Robert M. Parrish, Lori A. Burns, et al. · Journal of Chemical Theory and Computation · 1,250
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Works count: 9,076
Citation count: 311,500
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