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