orbitalenergies ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | orbitalenergies |
| name | Molecular orbitals |
| pattern | \s*orbitals.*will\sbe\swritten\sto\sfile.* |
| endPattern | \s*IRREP.*|\s*\=+.*|\s*\WS\*S\W.* |
| endPattern2 | \s*$\s*$\s* |
| endOffset | 0 |
| xml:base | molecularorbitals/molecular.orbitals.xml |
Comment ​
orbitals $scfmo will be written to file mos
irrep 18ag 19ag 20ag 21ag 22ag
eigenvalues H -0.59748 -0.57961 -0.54752 -0.54279 -0.45030
eV -16.2584 -15.7721 -14.8988 -14.7703 -12.2535
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 23ag 24ag 25ag 26ag 27ag
eigenvalues H -0.24507 -0.23232 -0.17908 -0.13662 -0.11917
eV -6.6687 -6.3217 -4.8729 -3.7178 -3.2427
...
Comment ​
orbitals $uhfmo_beta will be written to file beta
orbitals $uhfmo_alpha will be written to file alpha
alpha:
irrep 63a 64a 65a 66a 67a
eigenvalues H -0.49206 -0.47710 -0.47522 -0.46259 -0.31546
eV -13.3897 -12.9827 -12.9315 -12.5879 -8.5841
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
...
beta:
irrep 62a 63a 64a 65a 66a
eigenvalues H -0.51352 -0.49114 -0.46482 -0.45774 -0.45288
eV -13.9738 -13.3647 -12.6486 -12.4559 -12.3237
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
...
Template definition ​
xml
<templateList> <xi:include href="molecularorbitals/restricted.orbitals.xml" /> <xi:include href="molecularorbitals/unrestricted.orbitals.xml" />
</templateList>
<transform process="pullup" xpath="./cml:module/cml:module" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />