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Size of basis set Date: 2012/03/08 04:05 Name: jlrch Dear all, if I am using, let us say, the Pt9.0.pao basis set for Pt, what is the maximum size of the basis set that can be specified in the Definition.of.Atomic.Species section? Currently I am using Pt9.0-s4p3d2f2 but I would like to use a more complete set like s4p4d4f2, do you think this is possible? Thanks in advance. - Jlrch

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Re: Size of basis set ( No.1 ) Date: 2012/03/10 16:08 Name: Larry Fried  <fried1@llnl.gov> Jlrch, If you look in the Pt9.0.pao file, PAO.Lmax gives the maximum orbital angular momentum, and PAO.Mul gives the number of eigenstates for each angular momentum value. According to this, s4p4d4f2 is possible. Larry Fried

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