Re: CCL:Atomic Orb. Coefficients in a Molecular Orbital analysis

 There is a program which will do it for you automatically. Please
 check
 www.obbligato.com/software/aomix/
 It will process both Jaguar and Gaussian 98/03 output files.
 Quoting Rick Muller <rmuller[at]sandia.gov>:
 > You need to multiply by the elements of the overlap matrix. For
 > orbital
 > index i and basis function indices a and b:
 >
 > 1 = Sum_ab c_ia*S_ab*c_ib
 >
 > R.
 > On Tuesday, July 22, 2003, at 09:22  PM, Diego Venegas-Yazigi wrote:
 >
 > > 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
 > > -----
 > > W Ph.  : 56 (2) 678-2801
 > > Mobile : 56 (9) 841-8497
 > > _________________________________________________
 > >
 > >
 > >
 > >
 > >
 > >
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 > >
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 > >
 > Rick Muller
 > rmuller[at]sandia.gov
 >
 >
 >
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 Dr. S.I. Gorelsky
 Department of Chemistry, Stanford University
 Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080
 U.S.A.
 Fax: (650) 723-0553 Phone: (650) 723-0041
 http://www.stanford.edu/~gorelsky/