SO-DFT Property Calculation

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Hello dear developers and users of NWChem,

do the versions 6.6 or 6.8 of NWChem include the feature to calculate the electric dipole moment for an sodft optimized structure? If not, will future release versions of NWChem include SO-DFT property calculations?

Are there alternatively other ways to calculate those properties?



thank you in advance.
Edited On 2:47:35 AM PST - Fri, Feb 16th 2018 by Sparks

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, We don't have properties associated with the SO-DFT code at the moment. However, we should definitely add the simpler properties which don't involve the response. We will look into this and have an update soon on our github branch.

Best,
-Niri

niri.govind@pnnl.gov

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Hello, thank you for the reply. This implementation would be very interesting for me, because it would allow me to experimentally investigate heavier elements and compare it with NWChem calculations.

Is it possible to calculate the electric dipole moment via FFPT (finite field perturbation) in NWChem?
Edited On 5:35:31 AM PST - Mon, Feb 19th 2018 by Sparks


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