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Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

✍ Scribed by Sauer, Stephan P. A.; Schreiber, Marko; Silva-Junior, Mario R.; Thiel, Walter

Book ID: 126117500
Publisher: American Chemical Society
Year: 2009
Tongue: English
Weight: 593 KB
Volume: 5
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct800256j

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Iterative and non-iterative triple excit

Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods

✍ John D. Watts; Rodney J. Bartlett 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 532 KB

New iterative and non-iterative triple excitation corrections to EOM-CCSD are presented based upon the CCSDT-3 method. This method is recommended formally, since it fully employs the EOM-CCSD Hamiltonian /t = exp[-(T 1 + T2)]H exp(T I + T z) in its development. This permits defining iterative EOM-CC