Index of /~dhv/uspp/uspp-cur/Work/001-H/001-H-ca--bm
Name Last modified Size Description
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Parent Directory 29-Dec-2002 13:11 -
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Makefile 18-Jul-2002 21:09 2k
h_ae_s1.adat 18-Jul-2002 21:09 1k
h_ps.adat 21-Jul-2002 14:41 1k
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Author and contact information
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Bernd Meyer
bernd.meyer@theochem.ruhr-uni-bochum.de
July 2002
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Introductory information
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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
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Intended environment
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Small (organic) molecules, but should be pretty general, I suppose.
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Summary of atomic transferability tests
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Nothing to report.
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Solid-state tests
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Nothing to report.
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Miscellaneous
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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).