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Note on the generation of Gaussian bases for pseudopotential calculations
Author(s) -
Bettega Márcio H. F.,
Natalense Alexandra P. P.,
Lima Marco A. P.,
Ferreira Luiz G.
Publication year - 1996
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/(sici)1097-461x(1996)60:4<821::aid-qua4>3.0.co;2-z
Subject(s) - pseudopotential , gaussian , work (physics) , cartesian coordinate system , computational chemistry , chemistry , statistical physics , physics , quantum mechanics , mathematics , geometry
We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross‐section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential. © 1996 John Wiley & Sons, Inc.