Index of /~dhv/uspp/uspp-cur/Work/006-C/006-C-ca--bm

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:11      -  
[TXT] Makefile                18-Jul-2002 21:09     2k  
[TXT] c_ae_s2p2.adat          18-Jul-2002 21:09     1k  
[TXT] c_ps.adat               18-Jul-2002 21:09     1k  

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

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

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

Generated in neutral s2p2 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
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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


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