PC GAMESS/Firefly-related discussion club

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sanya
sanya@photonics.ru

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.