NOTE ON THE GENERATION OF GAUSSIAN BASES FOR PSEUDOPOTENTIAL CALCULATIONS

Authors
BETTEGA MHF NATALENSE APP LIMA MAP FERREIRA LG
Citation
Mhf. Bettega et al., NOTE ON THE GENERATION OF GAUSSIAN BASES FOR PSEUDOPOTENTIAL CALCULATIONS, International journal of quantum chemistry, 60(4), 1996, pp. 821-824
Citations number
31
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
60
Issue
4
Year of publication
1996
Pages
821 - 824
Database
ISI
SICI code
0020-7608(1996)60:4<821:NOTGOG>2.0.ZU;2-P
Abstract
We present a technique to generate Cartesian Gaussian bases for electr onic configuration and cross-section calculations on molecules. The te chnique is specially useful for pseudopotential work, when the bases c annot be tabulated because they depend on the specific choice of the p seudopotential. (C) 1996 John Wiley & Sons, Inc.