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Date: Thu, 30 Mar 2006 07:00:00 +0200
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Forum: ADF

Topic: Raman intencity with LB94

Link	Post Time	Author	Message Excerpt
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. Best regards, Stan

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Received on 2006-03-30 07:00:01