bulk water vs. DFTB

Axel akoh... at gmail.com
Sun Oct 26 01:21:09 UTC 2008

hi everybody,

does anybody here have some suggestions in which parameters in cp2k
are particularly important when using DFTB on bulk water systems?

i've been setting up a test input where i also have some DFT
data to compare to and so far the outcome is quite encouraging and am
now looking for improvements.

thanks in advance,

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