------------------------------
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-gpbe--bm
006-C-gpbe--bm
007-N-gpbe--bm
008-O-gpbe--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         1.842        104.2       0.714
 30.0         1.841        104.2       0.716
 40.0         1.841        104.2       0.715
 50.0         1.840        104.2       0.717


H2O dimer (full relaxation):

E_pw [Ry]   d_OO [bohr]  angle(OHO)  E_bind [eV]
 25.0         5.510        173.0       0.219
 30.0         5.482        172.8       0.218
 40.0         5.472        172.8       0.219
 50.0         5.471        172.8       0.219

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         2.158         2112       0.065
 30.0         2.159         2142       0.066
 40.0         2.158         2138       0.066
 50.0         2.157         2132       0.066


CH2O molecule:

E_pw [Ry]   d_CO [bohr]  d_CH [bohr]  angle(HCH)   D [e*bohr]
 25.0         2.298        2.118        116.2        0.890
 30.0         2.294        2.115        116.1        0.891
 40.0         2.293        2.114        116.1        0.890
 50.0         2.293        2.114        116.1        0.892
