Intracule functional models
After introducing the electron correlation problem, we discuss a variety of two-electron probability distributions (intracules), showing how these are interrelated and how they can be constructed from the results of standard molecular orbital calculations. We then consider how these intracules may be used to estimate molecular correlation energies.
|Collections||ANU Research Publications|
|Source:||Annual reports on the Progress of Chemistry. Section C: Physical Chemistry|
|01_Gill_Intracule_functional_mod_2011.pdf||1.36 MB||Adobe PDF||Request a copy|
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