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Re^2: BP86 and TDDFT CODE, Fractional Atomic Coordinates

Jim Kress
jimkress_35@kressworks.com


ChemCraft, OpenBabel, and a number of other visualization programs can do the conversion as well.

On Mon Sep 23 '13 5:38pm, sanya wrote
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>>2. Can we directly use the Fractional Atomic Coordinates in firefly input?

>No, you should first convert them to cartesian. You can use Mercury, for example (it's free)


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