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electricproperties ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idelectricproperties
nameElectric Properties Calculation
pattern\s*-+\s*$\s*ORCA(\sELECTRIC)?\sPROPERT(IES|Y)\sCALCULATION(S)?\s*$\s*-+\s*
pattern2\s*$\s*-+\s*$\s*DIPOLE\sMOMENT\s*$\s*-+\s*$\s*$\s*Method\s*:\s*.*
pattern3\s+\*\*\*\s+.*DENSITY.*\*\*\*\s*$\s*$.*$.*$.*
endPattern\s*$\s*(\*{20,}\s*)?$\s*-{40,}.*
endPattern2\s*$\s*-+\s*$\s*DIPOLE\sMOMENT\s*$\s*-+\s*$\s*$\s*Method\s*:\s+(?!(?:SCF)).*
endPattern3\s*$\s*Timings.*
endPattern4\s*Isotropic\s*quadrupole.*
endPattern5\s*$\s*\*{20,}\s*$\s*\*\s+.*
endPattern6\s*$\s*-{10,}$\s*(?!(?:Rotational|DIPOLE|QUADRUPOLE)).*$\s*-{10,}
endPattern7\s*$\s*-{10,}$\s*(?!(?:Rotational|DIPOLE|QUADRUPOLE)).*$.*$\s*-{10,}
endPattern8\s*$\s+\*\*\*\s+.*DENSITY.*\*\*\*\s*
endPattern9.*$\s*-+\s*$\s*CHEMICAL\sSHIELDINGS.*
endPattern10~
repeat*
endOffset1
xml:basejob/electricproperties/electricproperties.xml

Input ​

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... on
Polarizability Calculation                      ... off
GBWName                                         ... run.gbw
Electron density file                           ... run.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.73052      -4.20537       0.24659
Nuclear contribution   :      3.48724       4.50131      -0.28886
                        -----------------------------------------
Total Dipole Moment    :      0.75672       0.29593      -0.04226
                        -----------------------------------------
Magnitude (a.u.)       :      0.81363
Magnitude (Debye)      :      2.06808


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

                XX           YY           ZZ           XY           XZ           YZ
  NUC       309.71894    532.88655      1.56654    194.61613    -18.36476    -25.54123
  EL       -336.59758   -568.46250    -37.10241   -194.83123     18.01215     25.52800
  TOT       -26.87864    -35.57595    -35.53587     -0.21510     -0.35261     -0.01323


Timings for individual modules:

Input ​

------------------------------------------------------------------------------
                              ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName                                 ... /scratch/366467.1.mag18.q/run.gbw
Number of atoms                         ...     32
Number of basis functions               ...    394
Max core memory                         ...   1024 MB

Electric properties:
Dipole moment                           ... YES
Quadrupole moment                       ...  NO
Static polarizability (Dipole/Dipole)   ...  NO
Static polarizability (Dipole/Quad.)    ...  NO
Static polarizability (Quad./Quad.)     ...  NO
Static polarizability (Velocity)        ...  NO

...

-------------
DIPOLE MOMENT
-------------

Method             : SCF
Type of density    : Electron Density
Multiplicity       :   2
Irrep              :   0
Energy             : -1176.5639362750409873 Eh
Relativity type    : 
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     81.503198503      49.233134199     134.078106141
Nuclear contribution   :    -83.454642361     -48.667435362    -137.803583290
                        -----------------------------------------
Total Dipole Moment    :     -1.951443859       0.565698837      -3.725477149
                        -----------------------------------------
Magnitude (a.u.)       :      4.243504247
Magnitude (Debye)      :     10.786130609

...  
Timings for individual modules:

Output text ​

xml
<comment class="example.output" id="electricproperties">
        <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
          <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.48724 -2.73052 0.75672 4.50131 -4.20537 0.29593 -0.28886 0.24659 -0.04226</array>
          <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">309.71894 -336.59758 -26.87864 532.88655 -568.46250 -35.57595 1.56654 -37.10241 -35.53587 194.61613 -194.83123 -0.21510 -18.36476 18.01215 -0.35261 -25.54123 25.52800 -0.01323</array>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81363</scalar>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.06808</scalar>
      </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="electricproperties2">
      <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
      <module cmlx:templateRef="dipole">
          <array dataType="xsd:double" dictRef="cc:dipole" size="9">-83.454642361 81.503198503 -1.951443859 -48.667435362 49.233134199 0.565698837 -137.803583290 134.078106141 -3.725477149</array>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.243504247</scalar>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.786130609</scalar>
      </module>    
    </module>
  </comment>

Template definition ​

xml
<templateList>  <xi:include href="electricproperties/method.xml" />  <xi:include href="electricproperties/dipole.xml" />  <xi:include href="electricproperties/quadrupole.xml" />
    </templateList>
<transform process="pullup" xpath=".//cml:array[@dictRef='cc:quadrupole']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='quadrupole']" />