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>From lim@rani.chem.yale.eduMon Feb 13 10:04:43 1995
Date: Fri, 10 Feb 95 21:29:39 EST

I can answer to the 2nd question.
It's written in AWK but I guess you can convert it to whatever language.

Here's a sample input of H2O:
  8  0.000000  0.000000  0.127189 -0.330
  1  0.000000  0.758094 -0.508756  0.165
  1  0.000000 -0.758094 -0.508756  0.165

The first column is an atomic number, 2-4 th columns are (x,y,z) coord
and the final column is an atomic charge.
Cut out the following script, make it executable and name it 'dipole'.
On the command line, you'd enter 'dipole inputfile'.
>From the above example, you'll get a dipole moment of 1.007927 Debye.

-Dongchul Lim
Modified: Fri Mar 3 17:00:00 1995 GMT
Page accessed 7234 times since Sat Apr 17 19:13:39 1999 GMT