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

Authors :
Dutta, Achintya Kumar
Vavala, Nayana
Pal, Sourav
Publication Year :
2017

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.

Subjects

Subjects :
Physics - Chemical Physics

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.1708.01293
Document Type :
Working Paper