Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

The Journal of Physical Chemistry Letters
Simon J BennieDavid R Glowacki

Abstract

The calculation of accurate excitation energies using ab initio electronic structure methods such as standard equation of motion coupled cluster singles and doubles (EOM-CCSD) has been cost prohibitive for large systems. In this work, we use a simple projector-based embedding scheme to calculate the EOM-CCSD excitation energies of acrolein solvated in water molecules modeled using density functional theory (DFT). We demonstrate the accuracy of this approach gives excitation energies within 0.01 eV of full EOM-CCSD, but with significantly reduced computational cost. This approach is also shown to be relatively invariant to the choice of functional used in the environment and allows for the description of systems with large numbers of basis functions (>1000) to be treated using state-of-the-art wave function methods. The flexibility of embedding to select orbitals to add to the excited-state method provides insights into the origins of the excitations and can reduce artifacts that could arise in traditional linear response time-dependent DFT (LR-TDDFT).

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Citations

Apr 17, 2020·The Journal of Chemical Physics·Hans-Joachim WernerMarat Sibaev
Jan 16, 2021·Journal of Chemical Theory and Computation·Gioia MarrazziniHenrik Koch
Jan 23, 2021·The Journal of Chemical Physics·Nan He, Francesco A Evangelista
Mar 6, 2021·The Journal of Physical Chemistry. a·Giovanni MacettiAlessandro Genoni
May 5, 2021·The Journal of Chemical Physics·Franco EgidiChiara Cappelli
May 7, 2021·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Jul 2, 2021·Journal of Chemical Theory and Computation·Giovanni Macetti, Alessandro Genoni
Dec 19, 2020·Journal of Chemical Theory and Computation·Tommaso Giovannini, Henrik Koch
Apr 11, 2019·Accounts of Chemical Research·Sebastian J R LeeThomas F Miller
Jan 9, 2019·Journal of Chemical Theory and Computation·Daniel Claudino, Nicholas J Mayhall
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Mar 13, 2019·Journal of Chemical Theory and Computation·Soumi HaldarAchintya Kumar Dutta
Nov 27, 2019·Journal of Chemical Theory and Computation·Xuelan WenJason D Goodpaster
Feb 23, 2019·Journal of Chemical Information and Modeling·Kara E RanaghanAdrian J Mulholland
Apr 21, 2020·The Journal of Physical Chemistry. a·Soumi Haldar, Achintya Kumar Dutta
Jan 22, 2022·The Journal of Physical Chemistry Letters·Johannes Tölle, Johannes Neugebauer

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