Computation and interpretation of molecular Omega intracules (2007)
Type of ContentJournal Article
- Science: Journal Articles 
The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions. © 2007 American Institute of Physics.
CitationCrittenden DL, Gill PMW (2007). Computation and interpretation of molecular Omega intracules. Journal of Chemical Physics. 127(1). 14101-.
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ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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Intracule Functional Models. IV. Basis set effects Pearson JK; Gill PMW; Crittenden, Deborah (AIP Publishing, 2009)We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G (d,p), ...
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