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Physical Chemistry Chemical Physics

An international journal for the fastest publication of high-quality original work in physical chemistry, chemical physics and biophysical chemistry.



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Paper

Phys. Chem. Chem. Phys., 2007, 9, 5340 - 5343, DOI: 10.1039/b709513a


Intracule functional models: I. Angle-corrected correlation kernels

Elise E. Dumont, Deborah L. Crittenden and Peter M. W. Gill


We explore the merits of applying a simple angle-dependent correction to the correlation kernel within the framework of Hartree–Fock–Wigner theory. Based on numerical results for the first eighteen atoms, we conclude that such a correction offers a significant improvement over the action kernel that we and others have explored previously.

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