adf.results
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
adf.results |
pattern |
\s*\*\s*R\sE\sS\sU\sL\sT\sS\s*\*.* |
endPattern |
.*$\s*\*{20,}.*$(\s*\(LOGFILE\).*) |
endPattern2 |
\s*$\s*$\s{35,}\*{15,}$\s{35,}\*\s+.* |
endPattern3 |
\s*\*{70,}.*$\s*$\s*A\s+D\s+F\s+E\s+X\s+I\s+T\s* |
offset |
-1 |
endOffset |
1 |
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
1<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/dipole.moment.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" />
2 </templateList>