Dear all,

In response to mail from Patrick Carl
about the g-tensor output format, which may be intersting for other users.

The g-tensor is diagonalized and the principal values and
eigenvalues are calculated.
The g-tensor itself is not printed, only the eigenvalues
and eigenvectors of this tensor.

Example output:
 ===== principal axes g-tensor
    X .0000000000 .0000000000 -1.0000000000
    Y -1.0000000000 .0000000000 .0000000000
    Z .0000000000 1.0000000000 .0000000000

Isotropic g-value: 1.9821894796

                              g11 g22 g33
Principal g-values: 2.0040250610 2.0007472217 1.9417961560
g-g_e: .0017057566 -.0015720827 -.0605231484

Explanation output:
The first column of the printed 'principal axes g-tensor' is the eigenvector
for the first printed principal g-value,
the second column of the printed 'principal axes g-tensor' is the eigenvector
for the second printed principal g-value,
and the third column of the printed 'princ
for the third printed principal g-value.
This means that g_y = 2.0040250610, g_z = 2.0007472217, g_x = 1.9417961560

Note that the orientation of the xyz-frame is the one used in the ADF-run,
which can be different from the input orientation.
The geometry of the molecule in the ADF-run is
printed at the beginning of the ADF-output.

Also for the A-tensor and Q-tensor only the principal values and
eigenvectors are printed.

Hope this clarify things.

Erik van Lenthe
------------------------------------------------------
Afdeling Theoretische Chemie, Vrije Universiteit,
De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
Tel. : +31 20 44 47615
secretary: 44 47519
 fax.: 44 47629
 e-mail: vlenthe_at_chem.vu.nl
------------------------------------------------------
Received on 2000-02-18 14:17:41