dipole moment
Clicked A Few Times
5:22:50 AM PDT - Wed, Jul 18th 2018
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

Forum Regular
10:51:15 AM PDT - Wed, Jul 18th 2018
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

Clicked A Few Times
11:19:41 PM PDT - Wed, Jul 18th 2018
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

Clicked A Few Times
6:22:55 AM PDT - Mon, Jul 23rd 2018
looking forward to receiving your comments


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