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Jeremy P. Coe, Daniel J. Taylor and Martin J. Paterson Monte Carlo configuration interaction applied to multipole moments, ionization energies, and electron affinities Journal of Computational Chemistry 34

Article first published online: 19 JAN 2013 | DOI: 10.1002/jcc.23211

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Monte Carlo configuration interaction (MCCI) is shown to be able to generally reproduce full configuration interaction (FCI) multipole moments for equilibrium or stretched geometries, and for ground or excited states using a small fraction of the states required for FCI. MCCI is also demonstrated to be a viable alternative for the calculation of ionization energies using a small fraction of the FCI space, while electron affinities seem more challenging for the method.

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