Hi all,

In reply to Dave Bryce:
< Hi all
<
< This may be a straightforward question, but I can't immediately find the
< answer in the documentation. How do I go about calculating electric field
< gradient tensors using ADF? Is this possible?
<
< Thanks in advance
< Dave Bryce

use keyword: QTENS

In addition to the remarks by Dr. Alexander Angerhofer:

The output will be in a format that is often used
for the effective nuclear quadrupole interaction in
the effective Hamiltonian used for the interpretation
of electron spin resonance (ESR) experiments.
In the output the nuclear quadrupole moment of the
considered (isotope of) element is given.
The EFG has to be recalculated
For example in the output:
   ------------------------------
     isotope = 47. Ti
     nuclear spin = 2.5
     g_n = -0.3153920
     Q = 0.29000 e 10-24 cm2
   ------------------------------
 ==== principal values Q-tensor (multiplied by Q (e 10-24 cm2) / 2I(2I-1))
        -0.198944E+01 -0.198944E+01 0.397889E+01 MHz
 then:
 for NQCC multiply largest absolute value by 2I(2I-1), I is nuclear spin,
 which is 2.5 in this case:
 47. Ti NQCC = 0.795778E+02 MHz, eta = 0.00000
 for EFG also multiply all values by 2I(2I-1) and divide by NQM,
 which is 0.29000 in this case, and divide by 234.9647 to obtain
 the EFG in a.u.:
 ==== principal values EFG
 47. Ti -0.583930E+00 -0.583930E+00 0.116786E+01 a.u.

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
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Received on 2001-06-28 14:46:34