dipole moment

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dear all,
Can calculate dipole moment (function of time) in TD part of nwchem directly, for example molecule?! (How?!)

I would appreciate if anyone could help me

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Fatemeh,

Yes. It depends on what you are interested in doing. Are you interested in the dipole as a function of molecular dynamics configuration in time ? or are you interested in the time-dependent dipole as a function of an TD electric field ?

Best,
-Niri
niri.govind@pnnl.gov

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Dear Dr. Niri Govind
thanks for your consideration,
I would interested to calculate the 1st one:the dipole as a function of molecular dynamics configuration in time,
but the second type is also attractive, would you please advise me that how could be stated some this kind of calculation?
BR
Fatemeh
Edited On 6:19:49 AM PDT - Mon, Jul 23rd 2018 by Fatemeh

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looking forward to receiving your comments


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