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

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)5559-5565
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume8
Issue number22
DOIs
DateAccepted/In press - 27 Oct 2017
DatePublished (current) - 16 Nov 2017

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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