Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions

Sergey V. Levchenko, Tao Wang, Anna I. Krylov

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78 Citations (Scopus)

Abstract

Analytic gradient expressions for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions are derived using a Lagrangian approach for the restricted and unrestricted Hartree-Fock references, both for the case of all orbitals being active in correlated calculations and for the frozen core and/or virtual orbitals. Details of the implementation within the Q-CHEM electronic structure package are discussed. The capabilities of the new code are demonstrated by application to cyclobutadiene.

Original languageEnglish
Article number224106
JournalJournal of Chemical Physics
Volume122
Issue number22
DOIs
Publication statusPublished - 8 Jun 2005
Externally publishedYes

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