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final.caspt2 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idfinal.caspt2
nameFinal CASPT2 result
pattern\s*FINAL\sCASPT2\sRESULT:.*
endPattern\+\+\sDenominators
endPattern2\s{0,4}\S.*
repeat*
xml:basemodules/caspt2/final.caspt2.xml

Input ​

  FINAL CASPT2 RESULT:

      Reference energy:        -190.6773098467
      E2 (Non-variational):      -0.6061449426
      Shift correction:          -0.0021160684
      E2 (Variational):          -0.6082610111
      Total energy:            -191.2855708577
      Residual norm:              0.0000004726
      Reference weight:           0.82136

      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.1862740836
      One Inactive Excited:          -0.2303322543
      Two Inactive Excited:          -0.1895386047

Output text ​

xml
<comment class="example.output" id="final.caspt2">
        <module cmlx:templateRef="final.caspt2">
           <scalar dataType="xsd:double" dictRef="m:referener">-190.6773098467</scalar>
           <scalar dataType="xsd:double" dictRef="m:nonvare2">-0.6061449426</scalar>
           <scalar dataType="xsd:double" dictRef="m:shiftcorr">-0.0021160684</scalar>
           <scalar dataType="xsd:double" dictRef="m:vare2">-0.6082610111</scalar>
           <scalar dataType="xsd:double" dictRef="m:totalenergy">-191.2855708577</scalar>
           <scalar dataType="xsd:double" dictRef="m:residualnorm">0.0000004726</scalar>
           <scalar dataType="xsd:double" dictRef="m:refweight">0.82136</scalar>
           <scalar dataType="xsd:double" dictRef="m:activevirt">-0.1862740836</scalar>
           <scalar dataType="xsd:double" dictRef="m:oneeinactive">-0.2303322543</scalar>
           <scalar dataType="xsd:double" dictRef="m:twoinactive">-0.1895386047</scalar>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*Reference\senergy:.*" endPattern=".*" endPattern2="~">    <record>\s*Reference\senergy:&#123;F,m:referener&#125;</record>       
        </template>  <template pattern="\s*E2\s\(Non-variational\):.*" endPattern=".*" endPattern2="~">    <record>\s*E2\s\(Non-variational\):&#123;F,m:nonvare2&#125;</record>
        </template>  <template pattern="\s*Shift\scorrection:.*" endPattern=".*" endPattern2="~">    <record>\s*Shift\scorrection:&#123;F,m:shiftcorr&#125;</record>
        </template>  <template pattern="\s*E2\s\(Variational\):.*" endPattern=".*" endPattern2="~">    <record>\s*E2\s\(Variational\):&#123;F,m:vare2&#125;</record>
        </template>  <template pattern="\s*Total\senergy:.*" endPattern=".*" endPattern2="~">    <record>\s*Total\senergy:&#123;F,m:totalenergy&#125;</record>
        </template>  <template pattern="\s*Residual\snorm:.*" endPattern=".*" endPattern2="~">    <record>\s*Residual\snorm:&#123;F,m:residualnorm&#125;</record>
        </template>  <template pattern="\s*Reference\sweight:.*" endPattern=".*" endPattern2="~">    <record>\s*Reference\sweight:&#123;F,m:refweight&#125;</record>
        </template>  <template pattern="\s*Active.*Virtual\sOnly:.*" endPattern=".*" endPattern2="~">    <record>\s*Active.*Virtual Only:&#123;F,m:activevirt&#125;</record>
        </template>  <template pattern="\s*One\sInactive\sExcited:.*" endPattern=".*" endPattern2="~">    <record>\s*One\sInactive\sExcited:&#123;F,m:oneeinactive&#125;</record>
        </template>  <template pattern="\s*Two\sInactive\sExcited:.*" endPattern=".*" endPattern2="~">    <record>\s*Two\sInactive\sExcited:&#123;F,m:twoinactive&#125;</record>
        </template>       
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />