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Van der Waals potential

This &VDW section contains information about the empirical van der Waals correction. There are currently two major types of corrections implemented: the one described by M. Elstner et al.[198] requires parameter sets designed to use only in conjunction with a specific corresponding density functional, the alternate parametrization by S. Grimme[201] is less specific and therefore easier to use and independent of the chose functional. Parameters for elements up to Xe have been directly coded into CPMD. (This part of the input is read via the code in vdwin.F). See the description of the keyword VDW PARAMETERS for more details.



Costas Bekas 2008-09-04