Two intrinsic reaction coordinates (IRC) calculations of the 1-methylcyclopropene to 2-butyne isomerization are visually shown below, using Chime-plugin and Java.
This is only a demonstration which could be enlarged in its functionality.
This demo use Chime-plugin, Java (JDK 1.1) and Javascript (V1.2) which are connected each other using Netscape Live Connect technique.
Therefore this demo runs only with Netscape Navigator V4.5x including Chime-plugin V2.0 or higher.
The data of the IRC calculation are obtained from a modified xyz-File.
The calculated energies (in hartrees) are stored in a remark line (2. line) which is something like an extension of the xyz-format. The xyz-file is still compatible.
The xyz-file was generated from an IRC calculation output (e.g. from Gaussian94/98).
This demo could of course be extended which leads to facilitate to:
Analyze IRC calculations or geometric optimizations.
Show calculation errors and mistakes of beginners.
