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

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

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

Generated in neutral s1 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
--------------------

Small (organic) molecules, but should be pretty general, I suppose.

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

Nothing to report.

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

Nothing to report.

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

H2 molecule:

E_pw [Ry]   d_H2 [bohr]   f [1/cm]   E0 [eV]
 25.0         1.449         4172      -4.83
 30.0         1.449         4154      -4.85
 40.0         1.448         4191      -4.86
 50.0         1.448         4166      -4.86


CH4 molecule:

E_pw [Ry]   d_CH [bohr]  f_stretch [1/cm]
 25.0         2.079         2912
 30.0         2.076         2929
 40.0         2.075         2932
 50.0         2.075         2934


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


H2O molecule:

E_pw [Ry]   d_OH [bohr]  angle(HOH)  D [e*bohr]
 25.0         1.844        104.8       0.737
 30.0         1.844        104.8       0.737
 40.0         1.843        104.8       0.737
 50.0         1.842        104.8       0.738


H2O dimer (full relaxation):

E_pw [Ry]   d_OO [bohr]  angle(OHO)  E_bind [eV]
 25.0         5.165        171.5       0.363
 30.0         5.156        170.4       0.376
 40.0         5.154        170.5       0.379
 50.0         5.145        170.2       0.379

compare with:
M. Sprik, J. Hutter, M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
