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basisset ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idbasisset
nameBasis set information section
pattern\s*\+\-+\+\s*$\s*\|\s*basis\sset\sinformation\s*\|\s*$\s*\+\-+\+\s*
endPattern\s*total\snumber\sof\sSCF-basis\sfunctions.*
repeat*
xml:basebasisset.xml

Input ​

              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+


              we will work with the  1s 3p 5d  7f  9g ... basis set
              ...i.e. with spherical basis functions...


   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    c       82     25     15   DZP   [4s2p1d|8s4p1d]
    sc       2     92     45   def2-TZVP   [6s4p4d1f|17s11p7d1f]
   ---------------------------------------------------------------------------
   total:   84   2234   1320
   ---------------------------------------------------------------------------

   total number of primitive shells          :   49
   total number of contracted shells         :  604
   total number of cartesian basis functions : 1416
   total number of SCF-basis functions       : 1320

Output text ​

xml
<comment class="example.output" id="basisset">
        <module cmlx:lineCount="20" cmlx:templateRef="basisset">
            <list cmlx:lineCount="2" cmlx:templateRef="basis">
               <array dataType="xsd:string" dictRef="cc:atomType" size="2">c sc</array>
               <array dataType="xsd:integer" dictRef="t:atoms" size="2">82 2</array>
               <array dataType="xsd:integer" dictRef="t:prim" size="2">25 92</array>
               <array dataType="xsd:integer" dictRef="t:cont" size="2">15 45</array>
               <array dataType="xsd:string" dictRef="t:basis" size="2">DZP def2-TZVP</array>
               <array dataType="xsd:string" dictRef="t:contraction" size="2">[4s2p1d|8s4p1d] [6s4p4d1f|17s11p7d1f]</array>
            </list>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*type\s*atoms.*" endPattern="\s*total.*" endOffset="0">    <record repeat="2" />    <record repeat="*" makeArray="true" id="basis">&#123;A,cc:atomType&#125;&#123;I,t:atoms&#125;&#123;I,t:prim&#125;&#123;I,t:cont&#125;&#123;A,t:basis&#125;&#123;A,t:contraction&#125;</record>    <record repeat="1" />            
        </template>   
    </templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='basis']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />