From chemistry-request /at\ccl.net Thu Jul 24 12:11:33 2003
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To: Rick Muller <rmuller[at]sandia.gov>
Subject: Re: CCL:Atomic Orb. Coefficients in a Molecular Orbital analysis
Date: Thu, 24 Jul 2003 09:11:32 -0700
From: "S. I. Gorelsky" <gorelsky[at]stanford.edu>
Cc: Diego Venegas-Yazigi <dvy[at]manquehue.net>, chemistry[at]ccl.net
Message-ID: <1059063092.3f2005343231d[at]webmail.stanford.edu>
References: <44A6EB3A-BD45-11D7-AB62-000A95823962[at]sandia.gov>
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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)
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> > Santiago, CHILE
> > -----
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> > _________________________________________________
> >
> >
> >
> >
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> Rick Muller
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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/