A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis
Identifieur interne : 001788 ( Main/Exploration ); précédent : 001787; suivant : 001789A posteriori corrections to multireference limited configuration interaction based on a Brillouin–Wigner perturbative analysis
Auteurs : I. Hubac [Slovaquie, République tchèque] ; P. Mach [Slovaquie] ; S. Wilson [Royaume-Uni]Source :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2002.
English descriptors
- Teeft :
- Algebraic approximation, Chem, Chem phys, Chem phys lett, Cisd, Cisd method, Coll czech chem commun, Correction, Correction terms, Corrections, Correlation effects, Davidson correction, Determinantal functions, Dihedral angle, Diimine molecule, Double excitations, Double replacement, Double replacements, Effective hamiltonian, Effective hamiltonian operator, Electron correlation, Exact energy, Exact wave function, Fourth order, Full interaction calculation, Ground state, Hamiltonian, Hamiltonian matrix, Hartree, Hilbert space, Hubac, Illustrative calculations, Interaction approach, Interaction method, International journal, Limited configuration interaction, Limited interaction, Limited interaction method, Linear combination, Lowest state, Mach, Masik, Matrix, Matrix elements, Model function, Multireference, Multireference case, Multireference interaction, Order summation, Perturbation, Perturbation theory, Perturbative analysis, Phys, Posteriori, Posteriori correction, Posteriori corrections, Present work, Quantum chem, Quantum chemistry, Reaction operator, Reference function, Reference space, Rigid rotation, Scale nonlinearly, Secular equation, Torsional angle, Unique determinants, Variation principle, Wave operator, Wiley periodicals.
Abstract
A new a posteriori correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin–Wigner perturbation theory using a Lippmann–Schwinger‐like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson‐like corrections and the corresponding full configuration interaction energies. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
Url:
DOI: 10.1002/qua.10288
Affiliations:
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The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin–Wigner perturbation theory using a Lippmann–Schwinger‐like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson‐like corrections and the corresponding full configuration interaction energies. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002</div></front></TEI><affiliations><list><country><li>Royaume-Uni</li><li>République tchèque</li><li>Slovaquie</li></country></list><tree><country name="Slovaquie"><noRegion><name sortKey="Hubac, I" sort="Hubac, I" uniqKey="Hubac I" first="I." last="Hubac">I. Hubac</name></noRegion><name sortKey="Mach, P" sort="Mach, P" uniqKey="Mach P" first="P." last="Mach">P. Mach</name></country><country name="République tchèque"><noRegion><name sortKey="Hubac, I" sort="Hubac, I" uniqKey="Hubac I" first="I." last="Hubac">I. Hubac</name></noRegion></country><country name="Royaume-Uni"><noRegion><name sortKey="Wilson, S" sort="Wilson, S" uniqKey="Wilson S" first="S." last="Wilson">S. Wilson</name></noRegion><name sortKey="Wilson, S" sort="Wilson, S" uniqKey="Wilson S" first="S." last="Wilson">S. Wilson</name><name sortKey="Wilson, S" sort="Wilson, S" uniqKey="Wilson S" first="S." last="Wilson">S. Wilson</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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