basisset

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id basisset
name Basis set information section
pattern \s +-++s*$s|s*basisssetsi nformations*|s*$s*+-++s*
endPattern \s*totalsnu mbersofsSCF-basissfunctions.*
repeat *
xml:base basisset.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.

<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.

<templateList>  <template pattern="\s*type\s*atoms.*" endPattern="\s*total.*" endOffset="0">    <record repeat="2" />    <record repeat="*" makeArray="true" id="basis">{A,cc:atomType}{I,t:atoms}{I,t:prim}{I,t:cont}{A,t:basis}{A,t:contraction}</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]" />