Intracule Functional Models II. Analytically integrable kernels (2007)

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Type of Content
Journal ArticlePublisher
AIP PublishingISSN
0021-96061089-7690
Language
engCollections
- Science: Journal Articles [1192]
Abstract
We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we have considered previously; ease of implementation, computational efficiency, and numerical stability. We show that even the simplest member of the class yields reasonable estimates of the correlation energies of 18 atomic and 56 molecular systems and we conclude that this kernel class will prove useful in the development of future IFT models. © 2007 American Institute of Physics.
Citation
Crittenden DL, Dumont EE, Gill PMW (2007). Intracule Functional Models II. Analytically integrable kernels. Journal of Chemical Physics. 127(14). 141103-.This citation is automatically generated and may be unreliable. Use as a guide only.
ANZSRC Fields of Research
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry34 - 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), ... -
Computation and interpretation of molecular Omega intracules
Gill PMW; Crittenden, Deborah (AIP Publishing, 2007)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 ... -
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