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The DFTD keyword specifies which semiempirical dispersion correction to use for the van der Waals forces in a DMol3 calculation. Van der Waals forces are due to long-range correlation effects that are difficult to describe in density functional theory. DMol3 offers a number of semiempirical dispersion corrections to deal with this problem.

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DFTD Keyword

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Chinedu Shadai

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The

DFTD keyword specifies which semiempirical dispersion correction to use for the van der Waals
forces in a DMol3 calculation.

van der Waals forces are due to long-range correlation effects that are difficult to describe in the
framework of local or semilocal density functional theory. To deal with this problem semiempirically, a
number of dispersion corrections are available in DMol3

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