Journal
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
Volume 59, Issue -, Pages 433-462Publisher
ANNUAL REVIEWS
DOI: 10.1146/annurev.physchem.59.032607.093602
Keywords
electronic structure; diradicals; triradicals; spin-flip
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The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multi configurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments.
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