Index of /~dhv/uspp/uspp-cur/Work/008-O/008-O-ca--bm
Name Last modified Size Description
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Parent Directory 18-Jul-2002 21:11 -
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Makefile 18-Jul-2002 21:09 2k
o_ae_s2p4.adat 18-Jul-2002 21:09 1k
o_ps.adat 18-Jul-2002 21:09 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 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
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Intended environment
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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
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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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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