From owner-chemistry@ccl.net Sun Nov  2 04:15:00 2008
From: "Marcel Swart marcel.swart-$-icrea.es" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: ADF, Gaussian and orbital enegies
Message-Id: <-38007-081101190643-17038-uLwSx55in7VRJyj0eg7BSA,,server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart^^icrea.es>
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Date: Sat,  1 Nov 2008 22:07:49 +0100
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Sent to CCL by: Marcel Swart [marcel.swart]_[icrea.es]

The orbital energies such as HOMO and LUMO can be compared perfectly.

It is only for the relative energy with respect to the isolated atoms
that the programs calculate a different bonding energy. But this does
not affect the MO energy levels.

Quoting "Radek Kaminski rkaminski.rk.~~.gmail.com" <owner-chemistry~~ccl.net>:

>
> Sent to CCL by: "Radek  Kaminski" [rkaminski.rk^gmail.com]
> Hi Everybody,
>
> I was wondering about the possibility of calculating and comparing  =20
> the orbital energies (e.g. HOMO, LUMO) for different type of  =20
> compounds using data obtained from ADF or Gaussian programs. I know  =20
> that in ADF the total energy is given as referred to the atoms  =20
> calculated at the beginning but what about Gaussian? The second, how =20
>  to compare such energies for different molecules?
>
> Thanks for help.
>
> All the best
>
> Radek Kaminski
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>




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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel Swart

ICREA researcher at
Institut de Qu=EDmica Computacional
Universitat de Girona

Parc Cient=EDfic i Tecnol=F2gic
Edifici Jaume Casademont (despatx A-27)
Pic de Peguera 15
17003 Girona
Catalunya (Spain)

tel
+34-972-183240
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+34-972-183241
e-mail
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marcel.swart~~udg.edu
web
http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372
http://iqc.udg.edu/~marcel
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