[cclib-devel] etsecs conversions

[Karol L. <kar...@kn...>]

Hi,

The fragment  of the Gaussian parser that reads etsecs:

                  percent = self.float(t[1])
                  sqr = percent**2*2 # The fractional contribution of this CI
                  if percent < 0:
                      sqr = -sqr

 Why are the excitation coefficients squared and multiplied by 2?

Karol

-- 
written by Karol Langner
Tue Mar 27 10:52:43 CEST 2007