PageDump: Method
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(normal formatting: latest revision only)Date: Fri, 16 Mar 2018 23:57:59 +0100 Mime-Version: 1.0 (Produced by PhpWiki 1.3.14-20090116) Message-Id: <1314-20090116-1521241079+0200-tsscds%3AMethod@forge.cesga.es> Content-Type: application/x-phpwiki; pagename=Method; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=3; lastmodified=1521241079; created=1521241079; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=339; charset=UTF-8 Content-Transfer-Encoding: binary tsscds consists of the following six steps: 1. //Optimization and frequency calculation of an initial structure//\\ After selecting the Molecular System (MS) of //N// atoms, the first step is the optimization and frequency calculation of the initial structure at the low-level (LL). Any molecular visualization software can be used to construct an initial structure for the MS, which does not need to lie at any of the minima of the MS.\\ 2. //Preparation of the ensemble of molecules for the CDSs//\\ Using the 3N26 (or 3N25 if the MS is linear) vibrational normal modes computed in the previous step, a microcanonical or canonical ensemble of excited molecules is prepared. The microcanonical normal mode sampling (NMS) of Hase et al. has been implemented in the current versionPreview as developer format | Preview as backup format
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