The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule†

2010 ◽  
Vol 114 (33) ◽  
pp. 8601-8612 ◽  
Author(s):  
Laimutis Bytautas ◽  
Klaus Ruedenberg
Keyword(s):  
Configuration Interaction ◽  
Electron Correlation ◽  
Interaction Analysis ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Full Configuration Interaction

Frozen localized molecular orbitals in electron correlation calculations – Exploiting the Hartree–Fock density matrix

2008 ◽  
Vol 450 (4-6) ◽  
pp. 400-403 ◽  
Author(s):  
Péter R. Surján ◽  
Dóra Kőhalmi ◽  
Zoltán Rolik ◽  
Ágnes Szabados
Keyword(s):  
Density Matrix ◽  
Electron Correlation ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hartree Fock

scholarly journals Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

2018 ◽  
Vol 14 (8) ◽  
pp. 4139-4150 ◽  
Author(s):  
B. Scott Fales ◽  
Stefan Seritan ◽  
Nick F. Settje ◽  
Benjamin G. Levine ◽  
Henrik Koch ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Electron Correlation ◽  
Large Scale ◽  
Full Configuration Interaction

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)]

1993 ◽  
Vol 99 (5) ◽  
pp. 4238-4238 ◽  
Author(s):  
Todd J. Martinez ◽  
Aseem Mehta ◽  
Emily A. Carter
Keyword(s):  
Configuration Interaction ◽  
Chem Phys ◽  
Full Configuration Interaction
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