adf.results


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id adf.results
pattern \s *s*RsEsSsUsLsTsSs*.*
endPattern \s*W*s $s*{20,}.*$(s*|s*LOGFILE.*)
offset -1
endOffset 2
repeat *
xml:base adf/results/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)  ***
 ===========================
...

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

Template definition.

<templateList>  <xi:include href="results/orbital.energies.spin.zora.xml" />  <xi:include href="results/orbital.energies.zora.xml" />  <xi:include href="results/orbital.energies.xml" />  <xi:include href="results/orbital.energies.spin.xml" />  <xi:include href="results/fit.test.xml" />  <xi:include href="results/mulliken.xml" />  <xi:include href="results/multipole/multipole.xml" />  <xi:include href="results/quadrupole.moment.xml" />  <xi:include href="results/s2.xml" />  <xi:include href="results/bonding.energy.xml" />  <xi:include href="results/sfopopulation/sfo.population.xml" />  <xi:include href="results/excitationenergy/excitation.energy.xml" />
    </templateList>