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

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

------------------------
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-ca--bm
006-C-ca--bm
007-N-ca--bm
008-O-ca--bm

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

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

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

Nothing to report.

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

Nothing to report.

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Miscellaneous
-------------

N2 molecule:

E_pw [Ry]   d_N2 [bohr]   f [1/cm]   E0 [eV]
 25.0         2.083         2421     -10.88
 30.0         2.084         2442     -11.10
 40.0         2.082         2437     -11.16
 50.0         2.081         2426     -11.28


NH3 molecule:

E_pw [Ry]   d_NH [bohr]  angle(HNH)  D [e*bohr]
 25.0         1.937        107.2       0.596
 30.0         1.935        107.2       0.596
 40.0         1.935        107.2       0.596
 50.0         1.934        107.2       0.596


HCN molecule:

E_pw [Ry]   d_CN [bohr]  d_CH [bohr]  D [e*bohr]
 25.0         2.178        2.040       1.196
 30.0         2.177        2.038       1.196
 40.0         2.176        2.037       1.196
 50.0         2.176        2.038       1.197
