unrestricted.orbitals¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | unrestricted.orbitals |
| name | Molecular orbitals (unrestricted) |
| pattern | \s*orbitals.*alpha\s*will\sbe\swritten\sto\sfile.* |
| endPattern | ~ |
| xml:base | molecularorbitals/unrestricted.orbitals.xml |
Input
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
irrep 68a 69a 70a 71a 72a
eigenvalues H -0.25890 -0.23783 -0.23147 -0.22590 -0.20882
eV -7.0451 -6.4718 -6.2987 -6.1471 -5.6825
irrep 60b 61b 62b 63b 64b
eigenvalues H -0.52996 -0.52637 -0.51482 -0.50284 -0.46411
eV -14.4209 -14.3233 -14.0092 -13.6830 -12.6291
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
irrep 65b 66b 67b 68b 69b
eigenvalues H -0.30300 -0.29055 -0.26751 -0.24147 -0.23338
eV -8.2451 -7.9064 -7.2794 -6.5707 -6.3506
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
irrep 67a 68a 69a 70a 71a
eigenvalues H -0.26560 -0.25724 -0.23314 -0.22690 -0.21424
eV -7.2275 -6.9999 -6.3441 -6.1743 -5.8299
irrep 59b 60b 61b 62b 63b
eigenvalues H -0.53728 -0.51864 -0.51707 -0.50687 -0.45798
eV -14.6202 -14.1131 -14.0702 -13.7928 -12.4623
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
irrep 64b 65b 66b 67b 68b
eigenvalues H -0.36363 -0.29633 -0.26535 -0.26378 -0.23723
eV -9.8950 -8.0635 -7.2206 -7.1778 -6.4555
Warning
Current template has input comments defined but it’s output is missing, please notify software developers.
Template definition
<templateList> <template id="unrestricted.orbitals.alpha" pattern="\s*alpha.*" endPattern="\s*beta.*" endOffset="0"> <templateList> <xi:include href="orbital.line.xml" />
</templateList> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:irrep']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:eigen']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:orbitalenergy']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:occupation']" /> <transform process="pullup" xpath=".//cml:array" repeat="3" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="t:spin" value="alpha" />
</template> <template id="unrestricted.orbitals.beta" pattern="\s*beta.*" endPattern="~"> <templateList> <xi:include href="orbital.line.xml" />
</templateList> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:irrep']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:eigen']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:orbitalenergy']" /> <transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:occupation']" /> <transform process="pullup" xpath=".//cml:array" repeat="3" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="t:spin" value="beta" />
</template>
</templateList>
<transform process="addUnits" xpath=".//cml:array[@dictRef='t:orbitalenergy']" value="nonsi:electronvolt" />