basisset

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id basisset
name Basis set section
pattern \s*Basisssetslabel.*
endPattern \s**{10,}.*
endPattern2 ~
endPattern3 --.*
endPattern4 \++s*Molecularsstructuresinfo.*
endOffset 0
repeat *
xml:base modules/basisset.xml

Input.

      Basis set label:C.CC-PVTZ..........

      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge


      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       4        X
         p       5       3        X
         d       2       2                 X
         f       1       1                 X
      Basis set label:O.CC-PVTZ.........

      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge


      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       4        X
         p       5       3        X
         d       2       2                 X
         f       1       1                 X
      Basis set label:H.CC-PVTZ.........

      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge


      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       5       3        X
         p       2       2        X
         d       1       1                 X


++       Molecular structure info:

Input.

      Basis set label:C.ANO-S...3S2P.

      Valence basis set:
      ------------------
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X
         p       6       2        X


      Basis set label:O.ANO-S...3S2P.

      Valence basis set:
      ------------------
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X
         p       6       2        X


      Basis set label:H.ANO-S...2S.

      Valence basis set:
      ------------------
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       7       2        X
--


++    Molecular structure info:

Output text.

<comment class="example.output" id="basisset">
         <module cmlx:templateRef="basisset">
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="12">C|CC-PVTZ||||||||||</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">O|CC-PVTZ|||||||||</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">H|CC-PVTZ|||||||||</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="3">5 2 1</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                  </list>
               </module>
            </module>
         </module>
    </comment>

Output text.

<comment class="example.output" id="basisset2">
        <module cmlx:templateRef="basisset">
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">C|ANO-S|||3S2P|</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">O|ANO-S|||3S2P|</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="section">
               <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">H|ANO-S|||2S|</array>
               <module cmlx:templateRef="valence">
                  <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                  <list cmlx:templateRef="shells">
                     <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
                     <array dataType="xsd:integer" dictRef="m:nprim" size="1">7</array>
                     <array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
                  </list>
               </module>
            </module>
         </module>
    </comment>

Template definition.

<templateList>  <template id="section" pattern=".*Basis\sset\slabel.*" endPattern=".*Basis\sset\slabel.*" endPattern2="~" endOffset="0" repeat="*">    <templateList>      <template id="param12" pattern="\s*Basis\sset\slabel:(.*\.){11}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}\.{X,m:basis11}\.{X,m:basis12}.*</record>
                </template>      <template id="param11" pattern="\s*Basis\sset\slabel:(.*\.){10}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}\.{X,m:basis11}.*</record>
                </template>      <template id="param10" pattern="\s*Basis\sset\slabel:(.*\.){9}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}.*</record>
                </template>      <template id="param9" pattern="\s*Basis\sset\slabel:(.*\.){8}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}.*</record>
                </template>      <template id="param8" pattern="\s*Basis\sset\slabel:(.*\.){7}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}.*</record>
                </template>      <template id="param7" pattern="\s*Basis\sset\slabel:(.*\.){6}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}.*</record>
                </template>      <template id="param6" pattern="\s*Basis\sset\slabel:(.*\.){5}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}.*</record>
                </template>      <template id="param5" pattern="\s*Basis\sset\slabel:(.*\.){4}.*" endPattern=".*">        <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}.*</record>
                </template>      <template id="valence" pattern="\s*Valence\sbasis\sset:" pattern2="\s*Electronic\svalence\sbasis\sset:" endPattern="\s*Effective\sCore\sPotential.*" endPattern2="~">        <record repeat="2" />        <record>\s*Associated\sEffective\sCharge{F,m:effectivecharge}.*</record>        <record>\s*Associated\sActual\sCharge{F,m:actualCharge}.*</record>        <templateList>          <template id="shells" pattern="\s*Shell\s+nPrim.*" endPattern="~">            <record />            <record id="shells" repeat="*" makeArray="true">{A,m:shell}{I,m:nprim}{I,m:nbasis}.*</record>            <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='shells']" />
                        </template>
                    </templateList>
                </template>
            </templateList>    <transform process="createArray" delimiter="|" xpath="." from=".//cml:scalar[starts-with(@dictRef,'m:basis')]" />    <transform process="pullup" xpath=".//cml:array[@dictRef='m:basis']" repeat="2" />    <transform process="pullup" xpath=".//cml:array[@dictRef='m:basis']" />
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />