Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
repeat *
pattern \s+*s+BsUsIsLsDs :s(Fragments,sFunctions).*
endPattern \s*d*s*$s*{20,}.*$(s*|s*LOGFILE.*)
offset -1
endOffset 2
xml:base adf/build/build_fragments.xml


                                     *  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" />