Subject: CCL: Quantum Chemistry Codes/ crystal

From: "C. J. Tymczak" <[email-masked]>
Date: Tue, 14 Nov 2000 13:39:53 -0700

Does anyone now how to in the crystal code?

   1) Turn off the K-space sums
   2) Use a specific box geometry, specifically a cubic box with one
atom in it

  And what density functional is it using ????

Also, does anyone out there know of any public domain software which is
easy to use and does
Electronic structure calculation in real space for periodic systems ???

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|  Dr. C. J. Tymczak                                    |
|  Group T-12   MS 268                                  |
|  Los Alamos National Laboratory                       |
|  Phone:(505)-667-3881                                 |
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