nuclear.repulsion

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole log
id	nuclear.repulsion
name	Nuclear repulsion energies
pattern	\s*nuclear\srepulsion\senergy.*$\s*(empirical|DFT-D3).*
endPattern	\s*nuclear\srepulsion\s\+\sdispersion\scorrection.*
endOffset	1
repeat	*
xml:base	nuclear.repulsion.xml

Input

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

Input

 nuclear repulsion energy                  =    1383.004372585
  DFT-D3 Energy contribution               =      -0.060847091
 nuclear repulsion + dispersion correction =    1382.943525494

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>

Output text

<comment class="example.output" id="nuclear.repulsion">   
        <module cmlx:templateRef="nuclear.repulsion">
            <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1383.004372585</scalar>
            <scalar dataType="xsd:double" dictRef="t:empdispcorrection" units="nonsi:hartree">-0.060847091</scalar>
        </module>
    </comment>

Template definition

<record>\s*nuclear\srepulsion\senergy\s*=&#123;F,cc:nucrepener&#125;</record>
<record>\s*(empirical\sdispersive\senergy\scorrection|DFT-D3\sEnergy\scontribution)\s*=&#123;F,t:empdispcorrection&#125;</record>
<record repeat="1" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath="./cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />