From owner-chemistry ":at:" ccl.net Thu Feb 23 06:24:02 2006
From: "CCL CCL computationalchemist{}gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: Molecular Orbitals in Turbomole
Message-Id: <-30983-060223055010-8344-1SMmjSR6vkaPLadYLEu52Q(!)server.ccl.net>
X-Original-From: "CCL CCL" <computationalchemist(-)gmail.com>
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Date: Thu, 23 Feb 2006 10:25:56 +0000
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Sent to CCL by: "CCL CCL" [computationalchemist:gmail.com]
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Dear CCLers,

I'm novice to computational chemistry and learning TURBOMOLE and Gaussian.
In Gaussian I could find the contribution of each atomic orbital to the
molecular orbital listed below the eigen values of the molecular orbital.
But in TURBOMOLE i couldn't find the % of  atomic orbital contribution.
I'may have missed that somewhere.

 1) Could any one help me to point out to know about the atomic orbital
contribution to Molecular orbitals in Turbomole.

 2) Since i'm new i would like to do some simple exercises in these package=
s
and anyone who has the set of experiments for practising could help me
by pointing those exercises.

Thanks and regards,
Dr. Sanjay

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<div>Dear CCLers,</div>
<div>&nbsp;</div>
<div>I'm novice to&nbsp;computational chemistry&nbsp;and learning TURBOMOLE=
 and Gaussian. In Gaussian I could find the contribution of each atomic orb=
ital to the molecular orbital listed below the eigen values of the molecula=
r orbital. But in TURBOMOLE i couldn't find the % of &nbsp;atomic orbital c=
ontribution. I'may have missed that somewhere.=20
</div>
<div>&nbsp;</div>
<div>&nbsp;1) Could any one help me to point out to know about the atomic o=
rbital contribution to Molecular orbitals in Turbomole. </div>
<div>&nbsp;</div>
<div>&nbsp;2) Since i'm new i would like to do some simple exercises in the=
se packages and anyone who has the set of experiments for practising could =
help me by&nbsp;pointing those exercises.</div>
<div>&nbsp;</div>
<div>Thanks and regards,</div>
<div>Dr. Sanjay<br clear=3D"all"><br>&nbsp;</div>

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