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Half-projected Hartree-Fock calculations on several small moleculesThe half-projected Hartree-Fock (HPHF) method is examined with respect to its ability to obtain molecular correlation, describe molecular potential energy surfaces, and provide a one-particle basis for more elaborate treatments. The equivalence, aside from questions of efficiency, of two different HPHF algorithms is demonstrated. The results of calculations on H2O, C2, N2, and CH2 indicate that the performance of the HPHF method, with spin projection in appropriate cases, is roughly equivalent to limited MCSCF treatments. In particular, a small but important fraction of the correlation energy, qualitatively correct potential energy surfaces, and good one-particle orbital bases are obtained.
Document ID
19810050446
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lengsfield, B. H., III
(NASA Langley Research Center Hampton, VA, United States)
Phillips, D. H.
(NASA Langley Research Center Hampton, Va., United States)
Schug, J. C.
(Virginia Polytechnic Institute and State University Blacksburg, Va., United States)
Date Acquired
August 11, 2013
Publication Date
May 1, 1981
Publication Information
Publication: Journal of Chemical Physics
Volume: 74
Subject Category
Atomic And Molecular Physics
Accession Number
81A34850
Distribution Limits
Public
Copyright
Other

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