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MCSCF wave functions for excited states of polar molecules - Application to BeOA previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.
Document ID
19800039153
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(NASA Langley Research Center Hampton, Va., United States)
Yarkony, D. R.
(Johns Hopkins University Baltimore, Md., United States)
Date Acquired
August 10, 2013
Publication Date
January 15, 1980
Publication Information
Publication: Journal of Chemical Physics
Volume: 72
Subject Category
Atomic And Molecular Physics
Accession Number
80A23323
Funding Number(s)
CONTRACT_GRANT: AF-AFOSR-79-00
CONTRACT_GRANT: NAS1-14101
CONTRACT_GRANT: NAS1-14472
CONTRACT_GRANT: NSF CHE-78-24153
Distribution Limits
Public
Copyright
Other

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