PageDump: Method

View a wiki page in MIME format or download it as backup of a single page. A complete dump of all pages can be produced in PhpWikiAdministration.

Preview: Page dump of Method

(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 version

Preview as developer format | Preview as backup format

Warning: Please use one of the downloadable versions rather than copying and pasting from the above preview. The wordwrap of the preview doesn't take nested markup or list indentation into consideration! PhpWiki developers should manually inspect the downloaded file for nested markup before rewrapping with emacs and checking into CVS.

Download for backup | Download all revisions for backup | Download for CVS

Enter exact page name to dump:

TitleSearch: