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Re^2: How to improve convergence

Richard
bonarlaw@liv.ac.uk

Vyacheslav

Just to add to what Sanya said, you might like to check out J. Phys. Chem. A 2008, 112, 10968 for a method which produces DFT-D like effects and can be used with the current version of Firefly.

Richard


On Sun Dec 20 '09 2:26am, sanya wrote
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Instead, hydrocarbons with fused rings (such as coronene, etc.) can serve as very good models. They are closed-shell, and you'll have no problems with convergence. However, if you are going to use DFT for geometry optimizations, take dispersion-corrected functionals (implemented in GAMESS-US), because Van der Waals interactions (which are underestimated by conventional DFT) are very important part of plane-plane interaction in graphite.

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