restricted.orbitals


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id restricted.orbitals
name Molecular orbitals (restricted)
pattern \s*orbitals.*scfmo s*willsbeswrittenstosfile.*
endPattern ~
endOffset 0
xml:base molecula rorbitals/restricted.orbitals.xml

Input.

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

   irrep                 34eg        35eg        36eg        37eg        38eg
eigenvalues H         -0.55232    -0.53899    -0.53899    -0.45926    -0.45926
           eV         -15.0295    -14.6668    -14.6668    -12.4972    -12.4972
occupation              2.0000      2.0000      2.0000      2.0000      2.0000

   irrep                 39eg        40eg        41eg        42eg        43eg
eigenvalues H         -0.25774    -0.25774    -0.23812    -0.23812    -0.22318
           eV          -7.0135     -7.0135     -6.4796     -6.4796     -6.0732

   irrep                 16au        17au        18au        19au        20au
eigenvalues H         -0.63839    -0.57973    -0.56239    -0.55584    -0.53607
           eV         -17.3717    -15.7755    -15.3037    -15.1253    -14.5873
occupation              2.0000      2.0000      2.0000      2.0000      2.0000

   irrep                 21au        22au        23au        24au        25au
eigenvalues H         -0.25094    -0.24229    -0.16523    -0.13696    -0.11172
           eV          -6.8284     -6.5931     -4.4961     -3.7270     -3.0402

   irrep                 36eu        37eu        38eu        39eu        40eu
eigenvalues H         -0.56814    -0.54779    -0.54779    -0.53708    -0.53708
           eV         -15.4599    -14.9063    -14.9063    -14.6149    -14.6149
occupation              2.0000      2.0000      2.0000      2.0000      2.0000

   irrep                 41eu        42eu        43eu        44eu        45eu
eigenvalues H         -0.25132    -0.25132    -0.23207    -0.23207    -0.16750
           eV          -6.8388     -6.8388     -6.3150     -6.3150     -4.5579

Warning

Current template has input comments defined but it’s output is missing, please notify software developers.

Template definition.

<record repeat="2" />
<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="addUnits" xpath=".//cml:array[@dictRef='t:orbitalenergy']" value="nonsi:electronvolt" />

orbital.line

Implementation level
Type Status
CML extraction template image2
HTML5 representation image3
Template attributes
Attribute Value
source Turbomole log
id orbital.line
pattern \s*irrep.*
endPattern \s*
endPattern2 ~
endOffset 0
repeat *
xml:base orbital.line.xml

Input.

       irrep                  1a1'        2a1'        3a1'        4a1'        5a1'
eigenvalues H       -256.02776   -29.97174   -10.18645    -3.38954    -0.88456
           eV       -6966.9251   -815.5790   -277.1896    -92.2348    -24.0702
occupation              2.0000      2.0000      2.0000      2.0000      2.0000

Output text.

<comment class="example.output" id="orbital.line">
      <module cmlx:lineCount="5" cmlx:templateRef="orbital">
          <array dataType="xsd:string" size="5" dictRef="cc:irrep">1a1' 2a1' 3a1' 4a1' 5a1'</array>
          <array dataType="xsd:double" size="5" dictRef="t:eigen">-256.02776 -29.97174 -10.18645 -3.38954 -0.88456</array>
          <array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-6966.9251 -815.579 -277.1896 -92.2348 -24.0702</array>
          <array dataType="xsd:double" size="5" dictRef="cc:occupation">2.0000 2.0000 2.0000 2.0000 2.0000</array>
      </module>


    </comment>

Template definition.

<templateList>  <template id="irrep" pattern="\s*irrep.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="irrep">\s*irrep{1_5A,cc:irrep}</record>
        </template>  <template id="eigenvalues" pattern="\s*eigenvalues.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="eigenvalues">\s*eigenvalues\sH{1_5F,t:eigen}</record>
        </template>  <template id="orbitalEnergy" pattern="\s*eV.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="orbitalEnergy">\s*eV{1_5F,t:orbitalenergy}</record>
        </template>  <template id="occupation" pattern="\s*occupation.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="occupation" makeArray="false">\s*occupation{1_5F,cc:occupation}</record>
        </template>  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="delete" xpath="    ./cml:scalar[@dictRef='cc:occupation' and position() > (     ..//cml:array[@dictRef='cc:irrep']/@size -      ..//cml:array[@dictRef='cc:occupation']/@size     )]" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" />  <transform process="addAttribute" xpath=".//cml:array[@dictRef='cc:occupation']" name="dataType" value="xsd:double" />

    </templateList>