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q-test.orca
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q-test.orca
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-------------------
ELECTRONIC G-MATRIX
-------------------
The g-matrix:
2 0 0
0 2 0
0 0 2
Notes: (1) The principal values are square roots of the eigenvalues of gT*g
(2) Orientations are eigenvectors of gT*g
(3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
-----------------------------------------
ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE
-----------------------------------------
-----------------------------------------------------------
Nucleus 1H : A:ISTP= 1 I= 0.5 P=533.5514 MHz/au**3
Q:ISTP= 2 I= 1.0 Q= 0.0029 barn
-----------------------------------------------------------
Raw HFC matrix (all values in MHz):
1420 0 0
0 1420 0
0 0 1420
-----------------------------------------------------------
Nucleus 2N : A:ISTP= 14 I= 1.0 P=533.5514 MHz/au**3
Q:ISTP= 24 I= 1.0 Q= 0.0029 barn
-----------------------------------------------------------
Raw HFC matrix (all values in MHz):
1420 0 0
0 1420 0
0 0 1420
Quadrupole tensor eigenvalues (in MHz;Q= 0.0193 I= 1.0)
e**2qQ = -200 MHz
e**2qQ/(4I*(2I-1))= -50 MHz
eta = 0
NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2]