basisset

Table 597. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idbasisset
nameBasis set section
pattern\s*Basis\sset\slabel.*
endPattern\s*\*{10,}.*
endPattern2~
endPattern3\-\-.*
endPattern4\+\+\s*Molecular\sstructure\sinfo.*
endOffset0
repeat*
xml:basemodules/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>