How are normalized the AO's in the Seward output?

Posted by Vincent Brems on September 10, 2002 at 13:51:54:

Could someone help with respect to the following point?
Thank you!

I am writing a short code in order to compute the MO's
at a given set of electronic coordinates. I therefore
need the exact definition of the MO's as linear
combinations of Gaussians.

The MO's are defined in SCFORB as linear combinations
of the SO's. The SO's are defined in the standard
output of Seward as linear combinations of the AO's
(phase factors). The AO's are proportional of the
basis functions which contraction coefficients and
exponents are also listed in the standard output of
Seward. I am missing the corresponding
proportionality factor. I guess it should depend on
the type of the basis function (1s, 2px, 3d2+...) and
on its exponents.

Could someone provides me these normalization factors?

Moreover I think 3d2+ and 3d2- correspond respectively
to the real and imaginary parts of the complex 3d2+
function. Is this correct?

Thank you.

Vincent Brems
University of Bonn
http://www.thch.uni-bonn.de/tc/people/brems.vincent/

Follow Ups:

• Re: How are normalized the AO's in the Seward output? Roland Lindh 13:41:06 9/11/02 (1)
  • Re: How are normalized the AO's in the Seward output? Vincent Brems 16:45:56 9/11/02 (0) 131.220.88.69

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: Could someone help with respect to the following point? : Thank you! : I am writing a short code in order to compute the MO's : at a given set of electronic coordinates. I therefore : need the exact definition of the MO's as linear : combinations of Gaussians. : The MO's are defined in SCFORB as linear combinations : of the SO's. The SO's are defined in the standard : output of Seward as linear combinations of the AO's : (phase factors). The AO's are proportional of the : basis functions which contraction coefficients and : exponents are also listed in the standard output of : Seward. I am missing the corresponding : proportionality factor. I guess it should depend on : the type of the basis function (1s, 2px, 3d2+...) and : on its exponents. : Could someone provides me these normalization factors? : Moreover I think 3d2+ and 3d2- correspond respectively : to the real and imaginary parts of the complex 3d2+ : function. Is this correct? : Thank you. : Vincent Brems : University of Bonn : http://www.thch.uni-bonn.de/tc/people/brems.vincent/