restrictedorbitals

Table 527. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idrestrictedorbitals
nameRestricted orbitals sections
pattern\s*\u0024closed\sshell.*
endPattern\s*\u0024.*
endPattern2~
xml:baseorbitals/restricted.xml


Input. 

 $closed shells
 a1      1-57                                   ( 2 )
 a2      1-32                                   ( 2 )
 e       1-84                                   ( 2 )
 $scfiterlimit       40 	
	

Output text. 

<comment class="example.output" id="restrictedorbitals">
	   <module cmlx:templateRef="restrictedorbitals">
         <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
         <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
      </module>
	</comment>