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

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

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

Generated in neutral s2p4 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 oxides, a larger
wave function cut-off radius can be used. See, for example, the potential
008-O-ca--vdb.

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

Nothing to report.

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

Nothing to report.

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

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).


CO molecule:

E_pw [Ry]   d_CO [bohr]   f [1/cm]   D [e*bohr]
 25.0         2.141         2169       0.076
 30.0         2.141         2196       0.078
 40.0         2.140         2193       0.079
 50.0         2.139         2186       0.078


CH2O molecule:

E_pw [Ry]   d_CO [bohr]  d_CH [bohr]  angle(HCH)   D [e*bohr]
 25.0         2.277        2.124        116.2        0.901
 30.0         2.273        2.119        116.2        0.898
 40.0         2.273        2.119        116.2        0.899
 50.0         2.272        2.119        116.3        0.900
