Subject: Re: CCL:DFT - Spherical atoms

From: Christoph van Wüllen <[email-masked]>
Date: Fri, 1 Jun 2001 11:12:24 +0200

>
>	Now the question: does anyone know of a program
>which can do such average-of-state wave function with
>a DFT functional, instead of HF, and using a Gaussian
>basis set for expanding the orbitals?
>
>	Frank
What about just setting the occupation number of the alpha-spin 2p orbitals
to 1, and of the beta-spin 2p orbitals to 2/3? This is the "standard"
procedure to do atomic calculations ("spherical spin-polarized atom").
This choice will give spherical potentials, so no problem.

Any program which lets you specify occupation numbers is OK. With Gaussian,
you might get stuck, but with TURBOMOLE for example, this is no problem.
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