Journal ArticleDOI
Size-consistent self-consistent configuration interaction from a complete active space
Nadia Ben Amor,Daniel Maynau +1 more
TLDR
The size-consistent selfconsistent (SC) 2 method as discussed by the authors is based on intermediate Hamiltonians and ensures size-extensivity of any configuration interaction by correcting its diagonal elements.About:
This article is published in Chemical Physics Letters.The article was published on 1998-04-10. It has received 147 citations till now. The article focuses on the topics: Complete active space & Configuration interaction.read more
Citations
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Journal ArticleDOI
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Journal ArticleDOI
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
TL;DR: This paper presents a comprehensive account of a manifestly size-consistent coupled cluster formalism for a specific state based on a reference function composed of determinants spanning a complete active space (CAS).
Journal ArticleDOI
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
TL;DR: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians Jean Paul Malrieu, Rosa Caballol, Carmen J. Calzado, Coen de Graaf, and Nathalie Guiheŕy.
Journal ArticleDOI
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
TL;DR: In this article, the authors used the difference dedicated configuration interaction (CI) technique to analyze the magnetic coupling in binuclear complexes of Cu (d9) ions and performed numerical analysis of their respective roles.
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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
TL;DR: In this article, it is shown that spin polarization may change the sign of the direct exchange interaction, and that dynamical correlation results in a dramatic reduction of the effective repulsion U.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.