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Quantum Chemistry

Why doubly excited determinants govern configuration interaction calculations of electron correlations

arXiv

Authors: Carlos L. Benavides-Riveros, José M. Gracia-Bondía, Michael Springborg

Year

2014

Paper ID

47368

Status

Preprint

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~2 min

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Abstract

Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the rostrum in this kind of configuration interaction calculations. We explain mathematically why it must be so.

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Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play...

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1409.6435 [2] arXiv https://arxiv.org/abs/1409.6435 [3] Publisher https://arxiv.org/abs/1409.6435

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