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The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states

✍ Scribed by Donald C. Comeau; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 803 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89023-b

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✦ Synopsis

The equationof-motion coupled-cluster method (EOM-CCSD) and its quadratic CI (EOM-QCISD) variant for excited states have been implemented in the ACES II program system. Results for open-and closed-shell reference states are reported for Be, N2, CO, 02, and 0,. The results show that EOM-CCSD and EOM-QCISD generally provide reliable results for electronic excitation energies, particularly when the excited state is dominated by single excitations.

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