orbitals.control
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
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
1<templateList> <xi:include href="orbitals/restricted.xml" /> <xi:include href="orbitals/unrestricted.xml" />
2 </templateList>