basisset

Turbomole log

Table 463. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole 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. 

<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>