adf.results

orbital.energies
orbital.energies.spin
fit.test
mulliken
multipole
quadrupole.moment
s2
bonding.energy
sfo.population
excitation.energy

Table 41. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idadf.results
pattern\s*\*\s*R\sE\sS\sU\sL\sT\sS\s*\*.*
endPattern\s*\W*\s*$\s*\*{20,}.*$(\s*|\s*LOGFILE.*)
offset-1
endOffset2
repeat*
xml:baseresults/results.xml


Comment. 

	                                            *******************
                                                *  R E S U L T S  *
                                                *******************
 
 
 Orbital Energies, all Irreps
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 F             1            14.00       -0.36757674632897E+00       -10.0023
 D             2             0.00        0.59810837659445E-01         1.6275
...
                                                
 Orbital Energies, all Irreps, both Spins
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 A1            1     A       1.00       -0.22582773237906E+01       -61.4509
 A1            1      B      1.00       -0.22573719983754E+01       -61.4262
 A1            2     A       1.00       -0.22570204339745E+01       -61.4167
...

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

                                                
 Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
         Sum-of-Fragments:                             0.00000604855883
         Orthogonalized Fragments:                     0.01126932738939
         SCF:                                          0.00379056264226
...
 
 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
...

 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
...

 ==========
 S**2 value  ***  see also R. Bulo et al., J.Am.Chem.Soc., 124 (2002) 13903-13910, note (29)  ***
 ==========
...

 ===========================
 B O N D I N G   E N E R G Y  ***  (decomposition)  ***
 ===========================
...

 ***************************************************************************************************