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3.53363242 3.57729033 0.0032085378 -0.03335287157660462 0.1204064379359804 -0.1529532910432998 3.57729033 3.62094824 0.00196918975 -0.02371407764675031 0.1003735748922639 -0.154793739356441 3.62094824 3.66460616 0.00111231525 -0.01583499333632064 0.08009966146810288 -0.1516091348207472 3.66460616 3.70826407 0.000561047661 -0.009707931502330503 0.06024284303028278 -0.1420254482436074 3.70826407 3.75192199 0.00024022501 -0.005259885361039589 0.04164124031889563 -0.1267558663282937 3.75192199 3.7955799 7.94104559e-05 -0.002348740843275246 0.02503954790382151 -0.09873952125299371 3.7955799 3.83923782 1.63786788e-05 -0.0007269886502609707 0.01210726450690269 -0.07989448925686417 3.83923782 3.8829 1.06825322e-06 -0.0001266727197789432 0.001643182845651532 0.1574383196224078 -5.179813934019817 44.43081619650995 Ga-O.skf Bernadett Szuecs (szucs@phys.uni-paderborn.de) Aug 2003 Ga O d7172a1add1afb66831aa0984eb12fc8 $Id: Ga-O.skf,v 9.1 2008/02/07 19:49:19 sbrozell Exp $ $URL: svn+ssh://svn/slako/tags/skful/hyb-0-1/Ga-O.skf $ Ga bd274f10e9389e1fd01354acdcbfe70c trunk/skful/hyb O 1307bccbc31ef5eca3b6ffdd0eb53197 trunk/skful/bio twocnt pbe dense 4s 4p 3d 0.50 1.10 2.70 5.9 13.4 31.0 2 2 11.7 7.5 7.5 7.5 2s 2p 0.50 1.0 2.0 4.0 8.0 2 2 9.0 2.3 2.3 spline yes Nrlmol LDA-PBE*LDA-PBE Ga_2O It was tested on OGa_2H4, O_4Ga_6 molecules and Ga_2O_3 crystal, RMS error in bond lengths was 0.017 ang. and band-structure was proved. B. Szuecs "Untersuchung von den Organische/anorganische Hybridsystemen mit quantumchemischer Rechnenverfahren" Dissertation B. Szuecs, Z. Hajnal, R. Scholz, S. Sanna, and T. Frauenheim Appl.Surf.Sci., vol. 234, pp. 173-177, 2004.