basisset
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Turbomole log |
id |
basisset |
name |
Basis 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: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
1<comment class="example.output" id="basisset">
2 <module cmlx:lineCount="20" cmlx:templateRef="basisset">
3 <list cmlx:lineCount="2" cmlx:templateRef="basis">
4 <array dataType="xsd:string" dictRef="cc:atomType" size="2">c sc</array>
5 <array dataType="xsd:integer" dictRef="t:atoms" size="2">82 2</array>
6 <array dataType="xsd:integer" dictRef="t:prim" size="2">25 92</array>
7 <array dataType="xsd:integer" dictRef="t:cont" size="2">15 45</array>
8 <array dataType="xsd:string" dictRef="t:basis" size="2">DZP def2-TZVP</array>
9 <array dataType="xsd:string" dictRef="t:contraction" size="2">[4s2p1d|8s4p1d] [6s4p4d1f|17s11p7d1f]</array>
10 </list>
11 </module>
12 </comment>
Template definition
1<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" />
2 </template>
3 </templateList>
4<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='basis']" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:module[count(*)=0]" />