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

Achintya Kumar Dutta; Nayana Vavala; Sourav Pal

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

Chemical Physics 2017-08-07 v1

Authors: Achintya Kumar Dutta , Nayana Vavala , Sourav Pal

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.

Cite

@article{arxiv.1708.01293,
  title  = {Assessment of Low Scaling Approximations to EOM-CCSD Method for Ionization Potential},
  author = {Achintya Kumar Dutta and Nayana Vavala and Sourav Pal},
  journal= {arXiv preprint arXiv:1708.01293},
  year   = {2017}
}

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