electricproperties

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

electricproperties

name

Electric Properties Calculation

pattern

\s*-+\s*$\s*ORCA\sELECTRIC\sPROPERTIES\sCALCULATION\s*$\s*-+\s*

endPattern

\s*(\*{20,}\s*)?$\s*-{40,}.*

endPattern2

\s*Timings.*

endPattern3

~

repeat

*

endOffset

0

xml:base

job/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:

Output text

1<comment class="example.output" id="electricproperties">
2        <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
3          <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>
4          <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>
5          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81363</scalar>
6          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.06808</scalar>
7       </module>
8    </comment>

Template definition

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