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Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONOAn efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.
Document ID
19910049677
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Rendell, Alistair P.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 14, 2013
Publication Date
May 1, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 94
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
91A34300
Distribution Limits
Public
Copyright
Other

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