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Journal Article

A near-linear scaling equation of motion coupled cluster method for ionized states

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Neese,  Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Izsák,  Róbert
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Dutta, A. K., Saitow, M., Riplinger, C., Neese, F., & Izsák, R. (2018). A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics, 148(24): 244101. doi:10.1063/1.5029470.


Cite as: https://hdl.handle.net/21.11116/0000-0002-9632-C
Abstract
In this work, a domain-based local pair natural orbital (DLPNO) version of the equation of motion coupled cluster theory with single and double excitations for ionization potentials (IP-EOM-CCSD) equations has been formulated and implemented. The method uses ground state localized occupied and pair natural virtual orbitals and applies the DLPNO machinery to arrive at a linear scaling implementation of the IP-EOM-CCSD method. The accuracy of the method is controllable using ground state truncation parameters. Using default thresholds, the method predicts ionization potential (IP) values with good accuracy (mean absolute error of 0.08 eV). We demonstrate that our code can be used to compute IP values for systems with more than 1000 atoms and 10 000 basis functions.