| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | adf.build |
| repeat | * |
| pattern | \s+\*\s+B\sU\sI\sL\sD\s\:\s\(Fragments\,\sFunctions\).* |
| endPattern | \s*\d*\s*$\s\*{20,}.$(\s|\s*LOGFILE.*) |
| offset | -1 |
| endOffset | 2 |
| xml:base | adf/build/build_fragments.xml |
Comment
****************************************
* B U I L D : (Fragments, Functions) *
****************************************
S F O s * (Symmetrized Fragment Orbitals)* SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs
Template definition
<xi:include href="build/scanfreq.xml" />
<xi:include href="build/../frequencyanalysis/thermochemistry.xml" />