[Wien] Fwd: EFG and MM

[Gavin Abo]

Did you read page 10 in efg2.pdf?  The EFG information is outputted in 
case.scf0 and case.output2:

/The EFG is calculated in the local coordinate system, and it is printed 
(in case.scf0 and//
//case.output2) in this one as well as in its PAS (principal axis 
system) with respect to//
//the local coordinate system./

On page 11 in efg2.pdf, it shows the following from case.scf0:

:EFG001:         EFG = 3.74472 *10**21 V / m**2
                         V20 TOT/SRF= 3.24303 0.00307
                         V22 TOT/SRF= 0.00000 0.00000
                         V22M TOT/SRF= 0.00000 0.00000
                         V21 TOT/SRF= 0.00000 0.00000
                         V21M TOT/SRF= 0.00000 0.00000
-1.87236   0.00000 0.00000     -1.87236   0.00000 0.00000
   0.00000 -1.87236 0.00000       0.00000 -1.87236 0.00000
   0.00000   0.00000 3.74472       0.00000  0.00000 3.74472

Under :EFGxxx, you can see that there are two 3 x 3 matrices. Vxx, Vyy, 
and Vzz should be the values along the diagonal of these matrices. In 
the 3x3 matrix on the right side, it looks like Vxx = -1.87236, Vyy = 
-1.87236, and Vzz = 3.74472 in the principal axis system.

If you searched the mailing list archive, you have probably already seen 
what appears to be an asymmetry parameter (eta) value next to :ETAxxx 
that appears below :EFGxxx [ 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01213.html 
].

On 7/4/2015 12:03 PM, Muhammad Sajjad wrote:
> Dear Users
> Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed 
> in some file? I found VZZ001 is printed in case.scf file like
> :VZZ001: EFG INSIDE SPHERE   1 =     3.735466      UP TO R =   2.50000
>
> I am trying to understandhttp://www.wien2k.at/reg_user/faq/efg2.pdf
>   but facing some problems to understand it very well.
>
> M. Sajjad
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