When we plot Frontier orbital surface or Spin density distribution, we need to set a isovalue (for example 0.03 for MO; 0.005 for spin density).
My question is what is the unit used for those value in GaussView 5.0.8. I ask this question as I got confused. Some materials say the Gaussview default unit is e.A-3 others mention as e.bohr-3 (two unit are convertible, but the value should be very different)
When I scanned in papers I found unit for Isovalue as: e.A-3; e.bohr-3; au.; squareroot(e.A-3)...
So what is exact default unit of Isovalue in GaussView for MO surfaces, and spin density distribution?
Thank you!
Dear Mer Mercurate,
Usually, unit of Isovalue in GaussView for MO surfaces, and spin density distribution is to be expressed in electrons/Å3.
by
Karthick
http://users.df.uba.ar/rboc/em3/GAUSSIAN_TRAIN.pdf
Please read the paragraph that starts at the end of Pg 15 of the manual above. it says the default unit is e-/au3.
The reason you see different units in different publications, could be because they have not used the default length units, or quoted the values by converting to some non standard unit to suit other quantitites in that particular publication/formalism.
As far as a general answer to the question of "What are the units of isovalue?" is concerned, please refer the link:
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/19949.html
Hope this helps.
--Vaibhav
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/19949.html
http://users.df.uba.ar/rboc/em3/GAUSSIAN_TRAIN.pdf
The response I got from the G09 folks is that the units for the density is electrons/(bohr)^3 and that the units for the molecular orbitals are the square root of that.
Can you please explain how to select isovalue. I want to view the electron density but I am not sure how to determine which isovalue to use?
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