TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: flzheng525 on July 05, 2021, 02:42:46 PM

Title: what is the unit for the quadrupole moment from ridft?
Post by: flzheng525 on July 05, 2021, 02:42:46 PM

Hello Turbomole Experts,

I am doing a ridft calculation for a molecule and get the dipole and quadrupole moment, as shown below.

 ==============================================================================
                           electrostatic moments
 ==============================================================================

 reference point for electrostatic moments:    0.00000   0.00000   0.00000


              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge
 ------------------------------------------------------------------------------
         262.000000    -262.000000      -0.000000

 ------------------------------------------------------------------------------
                       dipole moment
 ------------------------------------------------------------------------------
   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

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  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

Title: Re: what is the unit for the quadrupole moment from ridft?
Post by: Arnim on August 26, 2021, 10:07:16 AM

Hello,

the quadrupole moments are printed in atomic units.

Best,
Arnim