Index of /~dhv/uspp/uspp-cur/Work/001-H/001-H-gpbe--bm
Name Last modified Size Description
![[DIR]](/icons/back.gif)
Parent Directory 29-Dec-2002 13:11 -
![[TXT]](/icons/text.gif)
Makefile 18-Jul-2002 21:09 2k
h_ae_s1.adat 18-Jul-2002 21:09 1k
h_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 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-gpbe--bm
006-C-gpbe--bm
007-N-gpbe--bm
008-O-gpbe--bm
--------------------
Intended environment
--------------------
Small (organic) molecules, but should be pretty general, I suppose.
---------------------------------------
Summary of atomic transferability tests
---------------------------------------
Nothing to report.
-----------------
Solid-state tests
-----------------
Nothing to report.
-------------
Miscellaneous
-------------
H2 molecule:
E_pw [Ry] d_H2 [bohr] f [1/cm] E0 [eV]
25.0 1.421 4315 -4.47
30.0 1.421 4319 -4.49
40.0 1.421 4324 -4.50
50.0 1.421 4323 -4.50
CH4 molecule:
E_pw [Ry] d_CH [bohr] f_stretch [1/cm]
25.0 2.076 2930
30.0 2.074 2944
40.0 2.073 2946
50.0 2.073 2948
NH3 molecule:
E_pw [Ry] d_NH [bohr] angle(HNH) D [e*bohr]
25.0 1.937 106.3 0.589
30.0 1.935 106.4 0.589
40.0 1.935 106.4 0.589
50.0 1.934 106.4 0.590
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).