orbitals.control

restrictedorbitals
unrestrictedorbitals

Table 525. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idorbitals.control
nameOrbital section
pattern\s*\u0024(?i:(closed|alpha|beta))\sshell.*
endPattern\s*\u0024.*
endPattern2~
repeat*
xml:baseorbitals.xml


Comment. 

$closed shells
 a       1-39                                   ( 2 )
	

Comment. 

$alpha shells
 ag      1-16                                   ( 1 )
 b1g     1-3                                    ( 1 )
 b2g     1-11                                   ( 1 )
 b3g     1-4                                    ( 1 )
 au      1-3                                    ( 1 )
 b1u     1-15                                   ( 1 )
 b2u     1-4                                    ( 1 )
 b3u     1-11                                   ( 1 )
$beta shells
 ag      1-16                                   ( 1 )
 b1g     1-2                                    ( 1 )
 b2g     1-11                                   ( 1 )
 b3g     1-4                                    ( 1 )
 au      1-2                                    ( 1 )
 b1u     1-15                                   ( 1 )
 b2u     1-4                                    ( 1 )
 b3u     1-11                                   ( 1 )