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|101||29 Mar 2006, 05:03 PM CEST||Stan van Gisbergen||Dear Alexey,
ADF did not use to support forces with "MODEL" potentials with asymptotically correct behavior, such as LB94, SAOP, and GRAC.
I'm not sure if this restriction has been removed in the current version yet. In any case, there is not much reason to consider forces or
Raman intensities to be more reliable for LB94 than for a normal GGA.
So, I would recommend just using a GGA for Raman runs.
For properties where the asymptotic behavior is important, the SAOP potential seems to be more robust and better balanced than LB94, which
seems to overcorrect compared to LDA. The GRAC functional is also fine, but it needs an empirical parameter as input, which is a bit unfortunate.
So, if you want the calculate Raman intensities by hand, I would recommend SAOP instead of LB94. Technically, this requires a few
steps though and this is not very convenient yet.
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