Calculate atomic charge with charge equilibration (QEQ)

 

Please paste MOPAC XYZ type of structure.
you can use H,Li-F, Na-Cl.

Your browser does not support Java, so nothing is displayed.

example:Acetone

C 0.000000 1 0.000000 1 0.000000 1
H -0.367700 1 1.027700 1 0.000000 1
H -0.367700 1 -0.513800 1 -0.890000 1
H -0.367700 1 -0.513800 1 0.890000 1
C 1.340000 1 0.000002 1 0.000000 1
C 2.050003 1 1.229756 1 0.000000 1
H 3.123867 1 1.034341 1 0.000000 1
H 1.788891 1 1.805094 1 -0.890000 1
H 1.788891 1 1.805094 1 0.890000 1
O 1.940006 1 -1.039225 1 0.000000 1

Copy above structure and paste it memo pad or something to erase HTML tag. And copy& pasete it to text area.

(No space, no Tab and no Return at the end of file)

Sometime you can not copy&paste with your machine.

At that time you need modify java.policy file (Please refer this article for more detail.

grant {
permission java.awt.AWTPermission "accessClipboard";
};

 

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

Click Read button. Then you will see the molecule.

 

If you click Calc button, program calculate button, you will see the charges.

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

 

If you fail, please try HTML5 version.