Computation and interpretation of molecular Omega intracules
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...[Show more]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Crittenden_Computation_and_interpretation_2007.pdf||320.14 kB||Adobe PDF|
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