CCL: Atomic Orb. Coefficients in a Molecular Orbital analysis

From: "Diego Venegas-Yazigi" <dvy)at(manquehue.net>
Organization: Personal
Subject: CCL: Atomic Orb. Coefficients in a Molecular Orbital analysis
Date: Tue, 22 Jul 2003 23:22:53 -0400

Dear CCLers
     I am interested in a Molecular Orbital composition analysis. I did
 Single Point calculations in Jaguar 4.2 and Gaussian 98 for Linux Rev A.9
 and in both calculations the sum of the squared coefficients (atomic orbital
 coefficients) is not equal to 1, it is a different value for each MO. My
 question is how to normalise each MO to get a total sum (of the squared AO
 coefficients) equal to 1 (one).
 Thanks a lot to all
 Diego Venegas-Yazigi
 _________________________________________________
      Dr. Diego Venegas Yazigi
 Postdoctoral Researcher
 New Magnetic Materials Laboratory
 Centre for the Advanced and Interdisciplinary
 Research in Material Science (CIMAT)
 Olivos 1007, Of. 313, Independencia, 8380492
 Santiago, CHILE
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 W Ph.  : 56 (2) 678-2801
 Mobile : 56 (9) 841-8497
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