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Effective core potential parameters for first- and second-row atomsAn improved effective core potential (ECP) technique is described and used to give ECP parameters for the atoms of the first two rows of the periodic table. A given basis set is parametrized which allows for a direct comparison with all-electron calculations. Extensive test calculations on first- and second-row molecules using the ECP have been performed, giving excellent agreement with the all-electron results at the SCF, CASSCF, and CI levels of treatment. Correlating and diffuse functions may be added without modifying the ECP parameters. The present ECP descriptions result in CPU time reductions of the order of 50 percent in addition to reduced disk storage.
Document ID
19870062526
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pettersson, Lars G. M.
(NASA Ames Research Center Moffett Field, CA, United States)
Wahlgren, Ulf
(Stockholm, University Sweden)
Gropen, Odd
(Tromso, Universitet Norway)
Date Acquired
August 13, 2013
Publication Date
February 15, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 86
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Report/Patent Number
ISSN: 0021-9606
Accession Number
87A49800
Distribution Limits
Public
Copyright
Other

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