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

Posted by Roland Lindh on September 11, 2002 at 13:41:06:

In Reply to: How are normalized the AO's in the Seward output? posted by Vincent Brems on September 10, 2002 at 13:51:54:

The AO's in MOLCAS in case of real sphereical Gaussians are normalized to unity. For cartesian AO functions beyond p the normalization is not unity. The normalization of the primitive Gaussians is handled internally by Seward, i.e. the contraction coefficients listed by Seward are those of the input. The primitive Gaussians are renormalized internally since Seward work with unnormalized Gaussians.

-roland

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• 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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: The AO's in MOLCAS in case of real sphereical Gaussians are normalized to unity. For cartesian AO functions beyond p the normalization is not unity. The normalization of the primitive Gaussians is handled internally by Seward, i.e. the contraction coefficients listed by Seward are those of the input. The primitive Gaussians are renormalized internally since Seward work with unnormalized Gaussians. : -roland