symmetry

Turbomole log

Table 465. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idsymmetry
nameSymmetry information
pattern\s*symmetry\sgroup\sof\sthe\smolecule.*
endPattern\s*maximum\snumber\sof\sshells\swhich\sare\srelated\sby\ssymmetry.*
endOffset1
xml:basesymmetry.xml


Input. 

	 symmetry group of the molecule :   d5h
	
	 the group has the following generators :
	   c5(z)
	   c2(x)
	   mirror plane sigma(xy)
	
	   20 symmetry operations found
	
	 there are 8 real representations :   a1'  a2'  e1'  e2'  a1"  a2"  e1"  e2" 
	
	 maximum number of shells which are related by symmetry : 10
	

Output text. 

<comment class="example.output" id="symmetry">	
		<module cmlx:lineCount="8" cmlx:templateRef="symmetry">
		  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">d5h</scalar>
	      <list cmlx:lineCount="3" cmlx:templateRef="generators">
	        <scalar dataType="xsd:string" dictRef="t:generators">c5(z)</scalar>
	        <scalar dataType="xsd:string" dictRef="t:generators">c2(x)</scalar>
	        <scalar dataType="xsd:string" dictRef="t:generators">mirror plane sigma(xy)</scalar>
	      </list>
		</module>
	</comment>