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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