| 6:45:06 PM PST - Tue, Feb 2nd 2016 |
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We have recently discovered a bug in the calculation of polarizability derivatives within the Raman code. Incorrect step sizes were used for the finite difference calculations of the polarizability derivatives, resulting in incorrect absolute and relative Raman intensities. This error appears to have been introduced in the initial implementation.
The patch is available at
http://nwchemgit.github.io/download.php?f=Raman_displ.patch.gz
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