appropriate units for mu when using range-separated functional?
Clicked A Few Times
12:08:47 PM PST - Wed, Jan 15th 2014
I am working with the range-separated functional LC-BLYP. In the literature, many authors present the range-separation parameter mu as unitless, while a few present it in inverse bohr. The inverse distance interpretation makes more sense to me, but the NWChem documentation does not say anything about units: the documentation tells us that the default value is mu=0.33, but there are no units. Does anyone know if this is 0.33 inverse bohr? I input the coordinates of my molecule in angstroms, if that matters.

Thanks in advance for any information.

Forum Regular
9:22:05 PM PST - Wed, Jan 15th 2014
Hi Kenley,
The units are inverse bohr. mu is used in the error function which is used in the attenuation.
I'll add this to the documentation.

Best,
-Niri
niri.govind@pnl.gov


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