molecular.orbitals.statistics

Turbomole log

Table 487. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idmolecular.orbitals.statistics
nameMolecular orbital statistic section
pattern\s*Molecular\sOrbital\sStatistic:\s*
endPattern\s*all\stogether\s*:.*$\s*-{20,}\s*
endOffset2
repeat*
xml:basemolecularorbitals/molecular.orbital.statistic.xml


Input. 

   Molecular Orbital Statistic:
   ============================


   ---------------------
    irred. repres.:    a
   ---------------------
   frozen occupied:    0
   active occupied:   16
   active virtual :  132
   frozen virtual :    0
   ---------------------


   -----------------------------
   orbitals in total:
   -----------------------------
    frozen occupied :      0
    active occupied :     16
    active virtual  :    132
    frozen virtual  :      0
    all together    :    148
   -----------------------------	
	

Output text. 

<comment class="example.output" name="molecular.orbitals.statistics">
		<module cmlx:templateRef="molecular.orbitals.statistics">
			<scalar dataType="xsd:integer" dictRef="t:frozenocc">0</scalar>
		    <scalar dataType="xsd:integer" dictRef="t:activeocc">16</scalar>
		    <scalar dataType="xsd:integer" dictRef="t:activevirt">132</scalar>
		    <scalar dataType="xsd:integer" dictRef="t:frozenvirt">0</scalar>
		    <scalar dataType="xsd:integer" dictRef="t:orbitalsum">148</scalar>
		</module>   
   </comment>