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Compact basis sets for LCAO-LSD calculations. Part II: Tests for Cr2 and Ni4

✍ Scribed by E. Radzio; J. Andzelm; D. R. Salahub

Book ID: 102306667
Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 475 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060605

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✦ Synopsis

The compact orbital and auxiliary basis sets for LCAO-LSD calculations introduced in Part I are tested in molecular calculations on Crz and Ni4. The present results for spectroscopic constants and valence orbital energies obtained using medium size orbital expansions with a double-zeta representation for valence orbitals are in very good agreement with those previously calculated with very extended sets. Since the computational time of the present calculations is reduced severalfold compared with the extended basis set calculations, the present basis sets allow increased efficiency of the LCAO-LSD calculations and allow the method to be extended to larger systems.

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