PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Jim Kress
jimkress_35@kressworks.com

SeaQuest (if you can become annointed)
NWCHEM
ABINIT
CPMD
CP2K
Quantum-ESPRESSO

Gaussian 03 (ugh!)

There are more but this is a good list with which to start.

Jim

On Mon Jan 5 '09 5:09am, Ned Lieb wrote
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>On Mon Jan 5 '09 1:41am, Ned Lieb wrote
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>>On Sun Jan 4 '09 11:19pm, Ned Lieb wrote
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>>>I’m wondering whether GAMESS has a feature built-in that can be used to account for repeating lattices, as in crystals, without resorting to performing calculations on each of  the hundreds of thousands of atoms otherwise needed to build a useful model?

>>>>I was thinking that perhaps symmetry groups could be used, but merely repeating the lattice over hundreds of times would not be a true simulation because it would not account for the interactions between unit cells. Am I wrong in thinking this?

>>>>>One more piece of information to explain why I don't just let GAMESS take care of the forces - the material I'm analyzing is doped, but irregularly, so the unit cell I'm using doesn't include all aspects of the compound's structure.