Hello Turbomole Experts,
I am doing a ridft calculation for a molecule and get the dipole and quadrupole moment, as shown below.
==============================================================================
electrostatic moments
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reference point for electrostatic moments: 0.00000 0.00000 0.00000
nuc elec -> total
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charge
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262.000000 -262.000000 -0.000000
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dipole moment
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x -1170.850844 1170.853073 0.002229
y -430.566735 430.554234 -0.012500
z -10.924325 11.660120 0.735794
| dipole moment | = 0.7359 a.u. = 1.8705 debye
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quadrupole moment
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xx 34380.300528 -34449.001347 -68.700819
yy 3508.288306 -3669.800537 -161.512231
zz 302.147995 -461.514159 -159.366164
xy 5429.641410 -5416.760485 12.880924
xz 27.161603 -30.525443 -3.363840
yz 48.339926 -49.647513 -1.307587
1/3 trace= -129.859738
anisotropy= 94.637279
According to the answer from Christof in
https://forum.turbomole.org/index.php?topic=146.0, the 3rd column in the quadrupole moment section should be the
quadrupole moment with trace. However, I did not find the unit for these data. Does anyone know the unit for the quadrupole moment from ridft? Is the Debye*angstrom the unit for these data?
Thank you very much.
Elvin