Calculation of isotropic Compton profiles with Gaussian basis sets.


In this paper we present an adaptive algorithm for calculating the isotropic Compton profile (ICP) for any type of Gaussian basis set. The ICP is a measure of the momentum density of electrons and it can be obtained from inelastic X-ray scattering experiments employing synchrotron radiation. We have performed calculations of the ICP for water and helium… (More)
DOI: 10.1039/c0cp02269a


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