unrestrictedorbitals

Table 529. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idunrestrictedorbitals
nameUnrestricted orbitals sections
pattern\s*\u0024(alpha|beta)\sshells.*
endPattern\s*\u0024.*
endPattern2~
repeat*
xml:baseorbitals/unrestricted.xml


Input. 

 $alpha shells
 a1      1-57                                   ( 1 )
 a2      1-32                                   ( 1 )
 e       1-84                                   ( 1 )
 $beta shells	
	

Input. 

 $beta shells
 a1      1-57                                   ( 1 )
 a2      1-32                                   ( 1 )
 e       1-84                                   ( 1 )
 $scfiterlimit       50		
	

Output text. 

<comment class="example.output" id="unrestrictedorbitals">
	 <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
         <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>

Output text. 

<comment class="example.output" id="unrestrictedorbitals2">	
      <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
         <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>