turbomole.basis

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole basis file
id	turbomole.basis
name	Turbomole basis file
xml:base	topTemplate.xml

Input

$basis
*
c DZP
# c     (8s4p1d) / [4s2p1d]     {5111/31/1}
*
   5  s
  3623.8613000      0.16339191000E-02
  544.04621000      0.12521701000E-01
  123.74338000      0.62113914000E-01
  34.763209000      0.21817729000
  10.933333000      0.49800431000
   1  s
  3.5744765000       1.0000000000
   1  s
 0.57483245000       1.0000000000
   1  s
 0.17303640000       1.0000000000
   3  p
  9.4432819000      0.37895451000E-01
  2.0017986000      0.20818177000
 0.54629718000      0.50474166000
   1  p
 0.15202684000       1.0000000000
   1  d
 0.80000000000       1.0000000000
*
h DZP
# h     (4s1p) / [2s1p]     {31/1}
*
   3  s
  13.010701000      0.19682158000E-01
  1.9622572000      0.13796524000
 0.44453796000      0.47831935000
   1  s
 0.12194962000       1.0000000000
   1  p
 0.80000000000       1.0000000000
*
fe def2-TZVP
# fe    (17s11p7d1f) / [6s4p4d1f]     {842111/6311/4111/1}
*
   8  s
  300784.84637      0.22806273096E-03
  45088.970557      0.17681788761E-02
  10262.516317      0.91927083490E-02
  2905.2897293      0.37355495807E-01
  946.11487137      0.12151108426
  339.87832894      0.28818881468
  131.94425588      0.41126612677
  52.111494077      0.21518583573
   4  s
  329.48839267     -0.24745216477E-01
  101.92332739     -0.11683089050
  16.240462745      0.55293621136
  6.8840675801      0.53601640182
   2  s
  10.470693782     -0.22912708577
  1.7360039648      0.71159319984
   1  s
 0.72577288979       1.0000000000
   1  s
 0.11595528203       1.0000000000
   1  s
 0.41968227746E-01   1.0000000000
   6  p
  1585.3959970      0.23793960179E-02
  375.38006499      0.19253154755E-01
  120.31816501      0.90021836536E-01
  44.788749031      0.25798172356
  17.829278584      0.41492649744
  7.2247153786      0.24207474784
   3  p
  28.143219756     -0.29041755152E-01
  3.8743241412      0.55312260343
  1.5410752281      0.96771136842
   1  p
 0.58285615250       1.0000000000
   4  d
  61.996675034      0.11971972255E-01
  17.873732552      0.73210135410E-01
  6.2744782934      0.23103094314
  2.3552337175      0.39910706494
   1  d
 0.85432239901      0.41391589765
   1  d
 0.27869254413      0.21909269782
   1  p
 0.13491500000       1.0000000000
   1  d
 0.91000000000E-01  0.00000000000
   1  f
  1.5980000000       1.0000000000
*
$end

Output text

<comment class="example.output" id="turbomole.basis">
        <module cmlx:templateRef="basis">
            <array dataType="xsd:string" size="3" dictRef="cc:elementType">c h fe</array>
            <array dataType="xsd:string" size="3" dictRef="cc:basis">DZP DZP def2-TZVP</array>
            <array dataType="xsd:string" size="3" dictRef="cc:contraction">4s2p1d 2s1p 6s4p4d1f</array>
        </module>
    </comment>

Template definition

<templateList id="init">  <template id="basis" pattern="\s*\*\s*$\s*[a-zA-Z]+\s+\S+\s*$\s*#.*$\s*\*\s*" endPattern="\s*\*\s*" endOffset="1" repeat="*">    <record repeat="1" />    <record>{A,cc:elementType}{X,cc:basis}</record>    <record>.*\[{A,cc:contraction}\].*</record>    <record repeat="1" />
        </template>

    </templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:basis']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:contraction']" />
<transform process="move" to="." xpath=".//cml:array" />
<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="delete" xpath="//node()[count(*)!=0]/text()" />