nuclear.repulsion

Turbomole log

Table 493. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idnuclear.repulsion
nameNuclear repulsion energies
pattern\s*nuclear\srepulsion\senergy.*$\s*empirical.*
endPattern\s*nuclear\srepulsion\s\+\sdispersion\scorrection.*
endOffset1
repeat*
xml:basenuclear.repulsion.xml


Input. 

 nuclear repulsion energy                  =    4406.824720361
 empirical dispersive energy correction    =      -0.055658060
 nuclear repulsion + dispersion correction =    4406.769062301 
	

Output text. 

<comment class="example.output" id="nuclear.repulsion">	
		<module cmlx:templateRef="nuclear.repulsion">
        	<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4406.82472036</scalar>
            <scalar dataType="xsd:double" dictRef="t:empdispcorrection" units="nonsi:hartree">-0.055658060</scalar>
        </module>
	</comment>