From NWChem
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Just Got Here
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| 9:11:58 PM PDT - Wed, Sep 28th 2016 |
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| 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.
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 4
Posts 207
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| 2:22:43 PM PDT - Thu, Sep 29th 2016 |
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Hi, Thanks. I'll take a look.
Best,
-Niri
niri.govind@pnnl.gov
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