Re: CCL:ab initio MD code

From: uccatvm <uccatvm[ AT ]ucl.ac.uk>
Subject: Re: CCL:ab initio MD code
Date: Thu, 16 Aug 2001 15:34:12 +0100 (BST)

Hi Tianxiao,
 > Do you know any released first principle molecular dynamical calculation
 > code? Many thanks in advance.
 Have a look at NWChem (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html).
 NWChem allows "Quantum molecular dynamics simulation by using any of the
 quantum mechanical methods capable of returning gradients".
 Tanja
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