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arXiv · 1708.01293

Assessment of Low Scaling Approximations to EOM-CCSD Method for Ionization Potential

Achintya Kumar Dutta·Nayana Vavala·Sourav Pal
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Abstract

In this paper, we investigate the performance of different approximate variants of the EOM-CCSD method for calculation of ionization potential, as compared to EOM-CCSDT reference values. The errors in the various approximate variants of the EOM-CCSD method are quite different for different kind of ionized states. None of the approximate variants including the original EOM-CCSD method gives a uniform performance over outer valence, inner valence, and core ionization, favoring one or other, depending upon nature of the approximation used.

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Achintya Kumar Dutta, Nayana Vavala, Sourav Pal. 2017-08-03. Assessment of Low Scaling Approximations to EOM-CCSD Method for Ionization Potential. https://arxiv.org/abs/1708.01293

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