Dear Eduardo Thank you very much.
Dear , My basis set for Ge are: Long: %Block PAO.Basis Ge 3 1.34026 n=4 0 2 E 18.70507 5.90867 7.12964 1.92417 1.00000 1.00000 n=4 1 2 E 81.00495 6.05123 7.71516 4.92203 1.00000 1.00000 n=4 2 1 E 29.55634 5.20733 7.78841 1.00000 %EndBlock PAO.Basis Medium: %Block PAO.Basis Ge 3 1.65915 n=4 0 2 E 26.81447 3.90672 4.83483 1.82932 1.00000 1.00000 n=4 1 2 E 161.93433 5.96581 6.55675 4.27215 1.00000 1.00000 n=4 2 1 E 26.32079 5.79677 6.38164 1.00000 %EndBlock PAO.Basis I don't have a really short basis set, but hopefully the previous one will be short enough. If you want semicore states: %Block PAO.Basis Ge 4 1.34026 n=3 2 2 6.0 5.0 1.0 1.0 n=4 0 2 E 18.70507 5.90867 7.12964 1.92417 1.00000 1.00000 n=4 1 2 E 81.00495 6.05123 7.71516 4.92203 1.00000 1.00000 n=4 2 1 E 29.55634 5.20733 7.78841 1.00000 %EndBlock PAO.Basis I don't have the parameters of the softconfinement potential of the n=3, l=2 shell. If you use the previous basis sets please cite the following paper: Phys. Rev. B *66*, 205101 (2002). The pseudo file is attached and has been constructed by Oscar Paz. Regards, Eduardo
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