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ORCA quadrupole moment parsing #1359

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m-julian opened this issue Feb 1, 2024 · 0 comments
Open

ORCA quadrupole moment parsing #1359

m-julian opened this issue Feb 1, 2024 · 0 comments
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@m-julian
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m-julian commented Feb 1, 2024

ORCA can optionally calculate quadrupole moment by using

%elprop
    Quadrupole True
end

but the current parser only goes up to dipole moment. Here is an example of the output file

...
------------------------
QUADRUPOLE MOMENT (A.U.)
------------------------

                XX           YY           ZZ           XY           XZ           YZ
  NUC        65.32839     45.76272     54.58644     49.61822     55.89575     46.58409
  EL        -74.14453    -52.76233    -63.19612    -48.31791    -54.84505    -44.28076
  TOT        -8.81613     -6.99961     -8.60968      1.30030      1.05070      2.30333 (a.u.)
            -11.85800     -9.41472    -11.58031      1.74895      1.41323      3.09805 (Buckingham)

diagonalized tensor: 
  -10.25704     -9.47866     -4.68971   (a.u.)
  -13.79608    -12.74913     -6.30782   (Buckingham)
   -8.53520     -5.39436     13.92956   (traceless form in Buckingham)

   -0.11853      0.91941     -0.37501  
   -0.54130     -0.37644     -0.75185  
    0.83243     -0.11387     -0.54230  

Isotropic quadrupole :  -8.14181
...

Also related to #1358

@berquist berquist added the ORCA label Feb 1, 2024
@berquist berquist added this to the v2.0 milestone Feb 1, 2024
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