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Re^9: unexpected energy curve from rsurface.

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

Thanxs for that information, I have tried GAMESS (US) but in my experience, PC GAMESS is much faster and can converge SCF faster.

I have not heard of Plane-wave approache before but i guess it would require me a super computer. could it be possible to use PC GAMESS for this in a Laptop with an intel core 2 duo?

1. what possible program could i use for plane-wave approach?

On Thu Oct 29 '09 2:50am, sanya wrote
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>I should add some words.

>Metal surfaces are really difficult to simulate. Plane-wave based approaches usually work better in this case, while small metal clusters are rather poor models, let alone single atoms.

>In addition, dispersion-corrected functionals are not intended for metals, where electrons move almost freely, and Van der Waals interaction cannot be simply approximated by R**(-6) terms. It's no accident that Web of Science gives no references to the papers where dispersion-corrected functionals are used for metal clusters or surfaces. Moreover, dispersion interaction in open-shell systems should not be approximated in the same way as it is in the closed-shell ones. So, interaction of a single open-shell atom with a closed-shell molecule cannot be described properly with a conventional dispersion-corrected functional.

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