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Compact basis sets for LCAO‐LSD calculations. Part II: Tests for Cr 2 and Ni 4
Author(s) -
Radzio E.,
Andzelm J.,
Salahub D. R.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060605
Subject(s) - linear combination of atomic orbitals , basis set , valence (chemistry) , atomic orbital , sto ng basis sets , molecular orbital , basis (linear algebra) , chemistry , computational chemistry , atomic physics , physics , mathematics , quantum mechanics , molecule , density functional theory , geometry , electron
The compact orbital and auxiliary basis sets for LCAO‐LSD calculations introduced in Part I are tested in molecular calculations on Cr 2 and Ni 4 . 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.