From owner-chemistry-!at!-ccl.net Thu Apr 17 10:30:00 2008
From: "Ulrich Scharfenort scharfenort__ltt.rwth-aachen.de" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: NWChem a few questions
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X-Original-From: Ulrich Scharfenort <scharfenort|*|ltt.rwth-aachen.de>
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Date: Thu, 17 Apr 2008 15:54:30 +0200
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Sent to CCL by: Ulrich Scharfenort [scharfenort#ltt.rwth-aachen.de]
Hello,

currently I am testing NWChem and I have a few questions.

1. Is there an Option for internal Rotion of Methylgroups etc. ?

2. Currently I redirect the screen output by > filename.out. How do I 
tell NWChem it should write everything directly into an outputfile

3. Is there a list for the correct syntax for the in the appendix given 
basis sets?

Thanks for your afford

Ulrich Scharfenort