# Re: CCL:question on TDDFT using Gaussian 03

• From: "Noel O'Boyle" <noel.oboyle2|at|mail.dcu.ie>
• Organization: Dublin City University
• Subject: Re: CCL:question on TDDFT using Gaussian 03
• Date: 02 Dec 2004 14:29:27 +0000

```Dear Ricardo,
If you square these numbers, you get the '% contribution' of each of
these one-electron transitions to the actual transition.
In this case, you have:
64% 22A-->26A
37% 20B-->22B
7%  21B-->23B
If you know the nature of each of these orbitals, you can work out the
nature of the overall transition, e.g. LMCT, MLCT, or even view it
graphically (see gaussssum.sf.net), or send me an email.
Noel
On Thu, 2004-12-02 at 01:41, S.I.Gorelsky wrote:
> those numbers are the largest coefficients in the CI expansion
> (for the corresponding one-electron excitations: 22A -> 26A, 20B ->
22B,
> etc.)
>
> s.g.
>
> On Wed, 1 Dec 2004, Ricardo Oliveira wrote:
>
> >
> > Hello everyone,
> >
> > I am having a problem with identifying those numbers
> > on the right hand side of the transitions.
> >
> > Below there is an extract from an output file from a
> > TDDFT (LSDA) calculation on
> > pyridine.***************************
> >
> >  Excited State   3:   ?Spin  -A'     4.5362 eV  273.32
> > nm  f=0.0016
> >      22A -> 26A        0.79830
> >      20B -> 22B        0.60419
> >      21B -> 23B       -0.25908
> >
> > ***********************
> >  The number of the excited state (3) along with its
> > energy (4.5362 eV) and corresponding wavelength are
> > given above. The letter f represents the oscillator
> > strenght.
> >
> > The question is: what are those other 3 numbers :
> >
> >  0.79830    0.60419       -0.25908   ??
> >
> >
> > Regards and thanks
> >
> > _________________________
> > Ricardo Oliveira
> > University of Sussex
> > School of Life Sciences
> > Chichester 3R 504
> > phone: (44) 1273678419
> > email: kau43|at|sussex.ac.uk
> > web: http://84.66.141.119/sitePhD/indexl.htm
> > Falmer - Brighton
> > UK
> >
> >
> >
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> >
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> >
> >
> >
> >
>
> ----------------------------------------------------------------
>  Dr S.I. Gorelsky, Department of Chemistry, Stanford University
>  Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
>  Phone: (650) 723-0041. Fax: (650) 723-0852.
> ----------------------------------------------------------------
>
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