atoms

Table 509. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idatoms
nameAtom definition section
pattern\s*\u0024atoms\s*
endPattern\s*\u0024.*
endPattern2~
endOffset0
xml:baseatoms.xml


Input. 

$atoms
ru 1                                                                           \
   basis =ru def2-SVP                                                          \
   ecp   =ru def2-ecp                                                          \
   jbas  =ru def2-SVP
n  2-7                                                                         \
   basis =n def2-SVP                                                           \
   jbas  =n def2-SVP
h  8-31                                                                        \
   basis =h def2-SVP                                                           \
   jbas  =h def2-SVP
c  32-61                                                                       \
   basis =c def2-SVP                                                           \
   jbas  =c def2-SVP	
	

Output text. 

<comment class="example.output" id="atoms">
	   <module cmlx:templateRef="atoms">
	      <module cmlx:templateRef="atomdef">
	         <list dictRef="t:atom">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
	            <scalar dataType="xsd:string" dictRef="t:atomrange">1</scalar>
	         </list>
	         <list dictRef="t:basis">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
	            <scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
	         </list>
	         <list dictRef="t:ecp">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
	            <scalar dataType="xsd:string" dictRef="t:ecp">def2-ecp</scalar>
	         </list>
	      </module>
	      <module cmlx:templateRef="atomdef">
	         <list dictRef="t:atom">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
	            <scalar dataType="xsd:string" dictRef="t:atomrange">2-7</scalar>
	         </list>
	         <list dictRef="t:basis">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
	            <scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
	         </list>
	      </module>
	      <module cmlx:templateRef="atomdef">
	         <list dictRef="t:atom">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
	            <scalar dataType="xsd:string" dictRef="t:atomrange">8-31</scalar>
	         </list>
	         <list dictRef="t:basis">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
	            <scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
	         </list>
	      </module>
	      <module cmlx:templateRef="atomdef">
	         <list dictRef="t:atom">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
	            <scalar dataType="xsd:string" dictRef="t:atomrange">32-61</scalar>
	         </list>
	         <list dictRef="t:basis">
	            <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
	            <scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
	         </list>
	      </module>
	   </module>	
	</comment>