unrestricted.orbitals

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

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

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" />