Bug in Raman code

From NWChem

Viewed 4018 times, With a total of 0 Posts
Jump to: navigation, search

Forum Regular
Threads 1
Posts 190
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

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