sfo.population

ADF log

molecular.orbitals

Table 65. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idsfo.population
nameSFO populations, MO analysis
pattern\s*S\sF\sO\s+P\sO\sP\sU\sL\sA\sT\sI\sO\sN\sS.*M\sO\s+A\sN\sA\sL\sY\sS\sI\sS\s*
endPattern\s*={10,}+.*$[\s\S]+$\s*={10,}+.*
endPattern2~
offset-1
endOffset0
repeat*
xml:basesfopopulation/sfo.population.xml


Comment. 

 =======================================================
 S F O   P O P U L A T I O N S ,   M O   A N A L Y S I S
 =======================================================
...

 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.

       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

     -14.381  2.00    11 A1.g      38.37%     1 S             -24.134  2.00    13 O
                                   28.43%     1 S             -24.134  2.00    21 O
                                   14.01%     1 S             -24.134  2.00    25 O
...