cp2k - DFT-D input example ?
Trinh Thanh Thuat
hoctr... at gmail.com
Wed Nov 19 10:23:52 UTC 2008
Dear all,
It's great that Juerg and Teo include the dispersion correction [Gimme
2006] into CP2K.
Do you guys have any example/test case ?. Although, I've read the input
manual but still hard to deal with the keyword ATOMPARM NE PAR1 PAR2 ...
( is that atom symbol, disp_c6, wdw_radii ? ).
I'm very appreciate for any example or instruction.
Greetings,
Thuat
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Thuat T. Trinh
PhD student
Chemical Engineering and Chemistry
Eindhoven University of Technology
www.catalysis.nl
Mobile: + 31 (0)62808 5435
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