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Re^9: unexpected energy curve from rsurface.

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

i have research that GAMESS (US) can add a dispersion correction to a functional that does not have a dispersion correction like B3LYP, in PC GAMESS this feature is not available however is there a DFT functional in PC GAMESS that has a dispersion-correction?

Thanxs in advance
On Sun Oct 25 '09 6:13pm, sanya wrote
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>So you should consider a high-spin neutral Ni atom (its ground state is high-spin, MULT=3), use a dispersion-corrected functional, shorter distances (1-3 A), and remember that one atom is a poor model for metal surfaces.

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