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The performance of approximate EOM-CCSDfor ionization potential and electron affinity of genetic material subunits: A benchmark investigation
Journal
International Journal of Quantum Chemistry
ISSN
00207608
Date Issued
2022-08-05
Author(s)
Tripathi, Divya
Dutta, Achintya Kumar
Abstract
We present a benchmark investigation on the performance of various approximate EOM-CCSD methods for the ionization potential and electron affinity of the genetic material subunits. Our test set consists of 22 molecules, and the canonical EOM-CCSD method has been used as the reference. Our study shows that the accuracy of approximate methods varies largely for different quantities. However, the pair natural orbital (PNO) based EOM-CCSD method gives a proper balance between computational cost and accuracy, more suitable than the methods based on perturbative approximation to study properties related to ionization and electron attachment to genetic materials.
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