rt-tdft example: Water TD-PBE0 resonant excitation

From NWChem

Viewed 739 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 2
I have been working through some of the excellent examples for the RT-TDDFT calculations posted on the NWChem website (http://www.nwchem-sw.org/index.php/Release65:RT-TDDFT) and ran into what I thought was a problem with my results when running the Water TD-PBE0 resonant excitation example. Being unfamiliar with the RT-TDDFT calculations, I thought I had done something wrong in pulling the results or with converting the units until I realized that the axis labels on the posted figure were reversed: the z Dipole moment label is next to the axis for the z electric field and the z electric field label next to the dipole moment axis.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Forum Regular
Threads 4
Posts 199
Hi, Thanks. I'll take a look.



Forum >> NWChem's corner >> Feedback

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

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC