Respected computational
chemists,I am a beginner in computational
chemistry.
I am trying to calculate the ZFS parameters of a
single-ion-magnet(showing slow relaxation of magnetization below 5 Kelvin) using
ORCA and Guassian09.
My
concern here is: Should I try the zfs calculation after geometry optimization of
the structure or we should directly use the coordinates from x-ray
diffraction data of the single crystal collected at 140K?
Thanks in
Advance
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