Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 117, Issue 42, Pages 12972-12978Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4021905
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Funding
- National Science Foundation [OCI-1047577]
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering) through a National Security Science and Engineering Faculty Fellowship
- DOE [DE-FG02-97ER25308]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1047577] Funding Source: National Science Foundation
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The tensor hypercontraction (THC) formalism is applied to equation-of-motion second-order approximate coupled cluster singles and doubles (EOM-CC2). The resulting method, THC-EOM-CC2, is shown to scale as O(N-4), a reduction of one order from the formal O(N-5) scaling of conventional EOM-CC2. Numerical tests for a variety of molecules show that errors of less than 0.02 eV are introduced into the excitation energies.
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