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Last Update

Polymer Chemistry: CNDO/2 calculation of monomer

CNDO/2 calculation for monomer 2005.7.20

If you are lucky enough your browser support old JAVA and proper setting of JAVA option, you will see the window like below.

(This Applet is still running with Mac with FireFox browser. 2011.11.15)

Select base monomer from pull down menu and push search button. JavaScript program search monomer structure and paste it to JAVA textarea like below. So, Java and JavaScrpt option in your browser should be ON to run this program.

Check the data structure. This example, the structure is internal coordinate so chck out the XYZ, then push read button.

The molecule will appear.

Please select Fast Build from menu.

Select atom pen. And select fixed atom in the molecule. Then select operate atom. All tha atoms atached to operate atom are deleated and put selected Atom pen groups are added. Push Dummy-> H button, youcan get new monomer.

Then select CNDO2.

After CNDO/2 calculation is done, MOs button appear.

You can change the MO level.

You can chnage scale.

The LUMO anti-bonding MO.