Subject: W:molecular orbital coefficients / orthonormal gaussian basis

From: "Bryan, , Wong" <usagi01 {} gmail.com>
Date: Thu, 12 May 2005 22:15:22 -0400

Hi,

     I am using Gaussian 03 to calculate molecular orbital information for simple diatomic molecules. 

     This is my question: at the end of the calculation, Gaussian outputs the molecular orbital coefficients.  Some of these coefficients are larger than 1.0.  Is this because the gaussian basis functions are normalized but not orthogonal?

     Phrasing the same question in a different way, do these MO coefficients correspond to the gaussian basis functions outputted by the gfprint/gfoutput keywords?

Thanks,
Bryan