------------------------------
Author and contact information
------------------------------

Bernd Meyer
bernd.meyer@theochem.ruhr-uni-bochum.de
July 2002

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Introductory information
------------------------

Generated in neutral s2p3 configuration.

Potential is optimized for a plane wave cut-off of 25 Ry and was generated
in July 2001. It is part of a set of potentials intended for calculations
on small (organic) molecules:

001-H-gpbe--bm
006-C-gpbe--bm
007-N-gpbe--bm
008-O-gpbe--bm

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Intended environment
--------------------

Covalent bonded molecules with short bond distances. For nitrides it
should be possible to increase the wave function cut-off radius.

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Summary of atomic transferability tests
---------------------------------------

Nothing to report.

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Solid-state tests
-----------------

Nothing to report.

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Miscellaneous
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N2 molecule:

E_pw [Ry]   d_N2 [bohr]   f [1/cm]   E0 [eV]
 25.0         2.097         2372      -9.67
 30.0         2.098         2388      -9.86
 40.0         2.097         2385      -9.91
 50.0         2.096         2376     -10.02


NH3 molecule:

E_pw [Ry]   d_NH [bohr]  angle(HNH)  D [e*bohr]
 25.0         1.937        106.3       0.589
 30.0         1.935        106.4       0.589
 40.0         1.935        106.4       0.589
 50.0         1.934        106.4       0.590


HCN molecule:

E_pw [Ry]   d_CN [bohr]  d_CH [bohr]  D [e*bohr]
 25.0         2.195        2.036       1.170
 30.0         2.194        2.033       1.171
 40.0         2.194        2.033       1.171
 50.0         2.193        2.033       1.172