Diff: Method

Differences between current version and previous revision of Method.

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Newer page:	version 3	Last edited on 16 March 2018 23:57	by Emilio Martinez Nuñez
Older page:	version 2	Last edited on 16 March 2018 23:57	by Emilio Martinez Nuñez	Revert

@@ -1,10 +1,10 @@

tsscds consists of the following six steps:

1. //Optimization and frequency calculation of an initial structure//\\

-After selecting the MS of N atoms, the first step is the optimization

+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

+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//\\

current version

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