electricproperties


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id electricproperties
name Electric Properties Calculation
pattern \s*-+s*$s*ORCAsELECTRICsPRO PERTIESsCALCULATIONs*$s*-+s*
endPattern \s*(*{20,}s*)?$s*-{40,}.*
endPattern2 \s*Timings.*
endPattern3 ~
repeat *
endOffset 0
xml:base job/electric properties/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:

Output text.

<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>

Template definition.

<templateList>  <xi:include href="electricproperties/dipole.xml" />  <xi:include href="electricproperties/quadrupole.xml" />
    </templateList>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:scalar" to="." />