From: Nagat M. <nag...@ya...> - 2012-06-02 15:54:08
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Hi Avogadro users I have a problem in basis sets. when I make copy paste to the basis set in GAMESS-US format in the site https://bse.pnl.gov/bse/portal for Li for example, the format of it changed in Avogadro to take this form S 3 1 36.8382000 0.0696686 2 5.4817200 0.3813460 3 1.1132700 0.6817020 L 2 1 0.5402050 -0.2631270 0.1615460 2 0.1022550 1.1433900 0.9156630 L 1 1 0.0285650 1.0000000 1.0000000 L 1 1 0.0074000 1.0000000 1.0000000 $END although in this site, the format is S 3 1 36.8382000 0.0696686 2 5.4817200 0.3813460 3 1.1132700 0.6817020 L 2 1 0.5402050 -0.2631270 0.1615460 2 0.1022550 1.1433900 0.9156630 L 1 1 0.0285650 1.0000000 1.0000000 L 1 1 0.0074000 1.0000000 1.0000000 can any one help me in this problem? Bests Nagat |