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An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitalsA new open-shell perturbation theory is formulated in terms of symmetric spin orbitals. Only one set of spatial orbitals is required, thereby reducing the number of independent coefficients in the perturbed wavefunctions. For second order, the computational cost is shown to be similar to a closed-shell calculation. This formalism is therefore more efficient than the recently developed RMP, ROMP or RMP-MBPT theories. The perturbation theory described herein was designed to have a close correspondence with our recently proposed coupled-cluster theory based on symmetric spin orbitals. The first-order wavefunction contains contributions from only doubly excited determinants. Equilibrium structures and vibrational frequencies determined from second-order perturbation theory are presented for OH, NH, CH, 02, NH2 and CH2.
Document ID
19930051698
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Jayatilaka, Dylan
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Chemical Physics Letters
Volume: 201
Issue: 1-4
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
93A35695
Distribution Limits
Public
Copyright
Other

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