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BP86 and TDDFT CODE, Fractional Atomic Coordinates
Arshad Mehmood
acrobat118@hotmail.com
Dear Members,
I have two questions,
1. During calculation, I found the massage "BP86 DOES NOT YET HAVE TDDFT CODE PROGRAMMED". Is it due to the older version of Firefly being used by me or this Functional is not programmed yet?2. Can we directly use the Fractional Atomic Coordinates in firefly input?
Regards,
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Mon Sep 23 '13 9:53am
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