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Two‐parameter exponential‐type basis functions for atomic calculations. II
Author(s) -
Höjer Germund
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160809
Subject(s) - basis (linear algebra) , basis set , exponential function , atom (system on chip) , work (physics) , set (abstract data type) , type (biology) , exponential type , atomic physics , chemistry , mathematics , computational chemistry , physics , quantum mechanics , mathematical analysis , geometry , density functional theory , computer science , ecology , programming language , biology , embedded system
Single‐zeta calculations on Li, Ne, and Zn with the basis set of the form X( r ) = Nr n‐1 exp|—α[(βr + 1) 1/2 — 1]| proposed recently by the author are presented. In contrast to the first work, all the parameters are varied independently, but it is concluded that it is more efficient to keep the parameter β the same for all functions of an atom and increase instead the basis set size to something between SZ and DZ.