l101.qmmm

Table 125. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl101.qmmm
pattern\s+Charge.*Multiplicity.*for.*level\scalculation.*
endPattern\s*
endPattern2~
endOffset1
repeat*
xml:basel101/l101.qmmm.xml


Input. 

 Charge =  0 Multiplicity = 1 for low   level calculation on real  system.
 Charge =  0 Multiplicity = 1 for high  level calculation on model system.
 Charge =  0 Multiplicity = 1 for low   level calculation on model system.
 C-C_2                0    -0.23158   0.44977   0.       H 
 H-H_                 0    -0.36056   1.51197   0.       H 
 C-C_3                0     1.18639  -0.15104   0.       L    H-H_     1     0.        0. 
 H-H_                 0     1.90836   0.63867   0.       L 
 H-H_                 0     1.31801  -0.75462   0.87365  L 
 H-H_                 0     1.31801  -0.75463  -0.87365  L 
 O-O_2                0    -1.23909  -0.30422   0.       H 
 	
	

Output text. 

<comment class="example.output" id="l101.qmmm">
	   <module cmlx:templateRef="l101.qmmm">    	   	            
            <list cmlx:templateRef="chargemultlevelsystem">
               <array dataType="xsd:integer" dictRef="g:charge" size="3">0 0 0</array>
               <array dataType="xsd:integer" dictRef="g:multiplicity" size="3">1 1 1</array>
               <array dataType="xsd:string" dictRef="x:level" size="3">low high low</array>
               <array dataType="xsd:string" dictRef="x:system" size="3">real model model</array>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">C_2</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">-0.23158 0.44977 0.</array>
               <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">-0.36056 1.51197 0.</array>
               <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">C_3</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">1.18639 -0.15104 0.</array>
               <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
               <scalar dataType="xsd:string" dictRef="x:atomlink">H-H_</scalar>
               <scalar dataType="xsd:integer" dictRef="x:bondedto">1</scalar>
               <array dataType="xsd:double" dictRef="x:scalefactor" size="2">0. 0.</array>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">1.90836 0.63867 0.</array>
               <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75462 0.87365</array>
               <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75463 -0.87365</array>
               <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
            </list>
            <list cmlx:templateRef="isotope">
               <scalar dataType="xsd:string" dictRef="x:atom">O</scalar>
               <scalar dataType="xsd:string" dictRef="g:atomicType">O_2</scalar>
               <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
               <array dataType="xsd:double" dictRef="x:coords" size="3">-1.23909 -0.30422 0.</array>
               <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
            </list>
         </module> 
	</comment>