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New version of OpenMx Date: 2011/10/21 22:36 Name: Dimpy Sharma   <nano.dimpy@gmail.com> Hi, My query is related with the new 2011 PAO and VPS files generated .Did orbital optimisation has been repeated in new PAO files ? also has there been any change in basis set superposition error?How does it differe from previous version of 2006/2004 PAO files ? Regards Dimpy

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Re: New version of OpenMx ( No.1 ) Date: 2011/11/11 22:16 Name: T.Ozaki Hi, Basis functions provided on the database 2011 have been already optimized by the variational optimization method. See the manual http://www.openmx-square.org/openmx_man3.6/node23.html about more details. Also, BSSE by 2011 is much smaller than that by 2004/2006 as shown in, e.g., http://www.jaist.ac.jp/~t-ozaki/vps_pao2011/H/index.html Regards, TO

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