From owner-chemistry@ccl.net Mon Oct  3 09:10:01 2011
From: "Lika S stojanovicmljiljana*_*gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: Anisotropic hyperfine tensor in Gauussian
Message-Id: <-45570-111003084104-16264-5eaDfcdjCptoThMd+YeF/A-,-server.ccl.net>
X-Original-From: "Lika  S" <stojanovicmljiljana|,|gmail.com>
Date: Mon, 3 Oct 2011 08:41:02 -0400


Sent to CCL by: "Lika  S" [stojanovicmljiljana]=[gmail.com]
Hi all,

can anybody please answer me in which coordinate system are the anisotropic hyperfine tensor in Gaussian calculated? Is that principal axis system of the moment of inertia? I would appreciate help. Thanks in advance.


Lika


From owner-chemistry@ccl.net Mon Oct  3 09:44:01 2011
From: "Anand S Anand anand.germany[]gmail.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Use of pseuopotential for all elements
Message-Id: <-45571-111003092707-16720-eHfa3kw6oqYy1fFTFAObag-$-server.ccl.net>
X-Original-From: "Anand S Anand" <anand.germany---gmail.com>
Date: Mon, 3 Oct 2011 09:27:04 -0400


Sent to CCL by: "Anand S Anand" [anand.germany_-_gmail.com]
Dear CCL members,
            Greetings.The pseudopotential basis sets such as lanl2dz has been generally employed for the elements starting from Sc.I need to know is it advisable or possible to employ the above pseudopotential for all the elements.
in DFT methods.What are the possible pitfalls normally to be encountered if employed in such cases. Your suggestions in clarifying my doubts will always be welcome.

Cheers
Anand