Premium
Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to Zn
Author(s) -
Andzelm J.,
Radzio E.,
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.540060604
Subject(s) - linear combination of atomic orbitals , basis (linear algebra) , atomic orbital , atom (system on chip) , sto ng basis sets , chemistry , computational chemistry , basis set , mathematics , atomic physics , physics , quantum mechanics , geometry , computer science , density functional theory , embedded system , electron
A method for preparing compact orbital and auxiliary basis sets for LCAO‐LSD calculations has been developed. The method has been applied to construct basis sets for first row transition metal atoms from Sc to Zn for the 3 d n−1 4 s 1 and 3 d n−2 4 s 2 configurations. The properties of different expansion patterns have been tested in atomic calculations for the chromium atom.