Bug in Raman code

From NWChem

Viewed 2202 times, With a total of 0 Posts
Jump to: navigation, search
Forum >> NWChem's corner >> Feedback

Gets Around
Threads 1
Posts 151
5:45:06 PM PST - Tue, Feb 2nd 2016
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://www.nwchem-sw.org/download.php?f=Raman_displ.patch.gz


Forum >> NWChem's corner >> Feedback



Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1950"