orbitals.control


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole control file
id orbitals.control
name Orbital section
pattern \s*u0024( ?i:(closed|alpha|beta))sshell.*
endPattern \s*u0024.*
endPattern2 ~
repeat *
xml:base orbitals.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 )

Template definition.

<templateList>  <xi:include href="orbitals/restricted.xml" />  <xi:include href="orbitals/unrestricted.xml" />
    </templateList>