electricproperties

Table of Contents

dipole
quadrupole

Table 401. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idelectricproperties
nameElectric Properties Calculation
pattern\s*-+\s*$\s*ORCA\sELECTRIC\sPROPERTIES\sCALCULATION\s*$\s*-+\s*
endPattern\s*(\*{20,}\s*)?$\s*-{40,}.*
endPattern2\s*Timings.*
endPattern3~
repeat*
endOffset0
xml:baseelectricproperties/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>