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SUMARRY: Re^9: unexpected energy curve from rsurface.

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

Thank you for patiently replying with my post. By now I'll be presenting a summary of the discussions.

1. Metal such as Nickel should be treated with high spin state.

2. Interaction of a Urea molecule and nickel surface can be describe poorly by molecule and atom interaction.

3. Dispersion-Corrected or Dispersion Correction for DFT functional is not yet implemented in PC GAMESS.

4. PC GAMESS performs faster that GAMESS through my experience.

5. Dispersion Corrected DFT functional or DFT-D functional is used to describe non-bond interaction, however, reference for its use if not totally in used is very very very very limited for metals.

6. Adhesion, where a surface is necessary should be analyzed with plane-wave approach, Abinit is one of the free software for this and is readily available in the repository of Ubuntu 9.

7. PC GAMESS is good for Molecular Orbital approach.

Thanxs for the help and more power to the team!

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