nuclear.repulsion
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Turbomole log |
id |
nuclear.repulsion |
name |
Nuclear repulsion energies |
pattern |
\s*nuclear\srepulsion\senergy.*$\s*empirical.* |
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
Output text
1<comment class="example.output" id="nuclear.repulsion">
2 <module cmlx:templateRef="nuclear.repulsion">
3 <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4406.82472036</scalar>
4 <scalar dataType="xsd:double" dictRef="t:empdispcorrection" units="nonsi:hartree">-0.055658060</scalar>
5 </module>
6 </comment>
Template definition
1<record>\s*nuclear\srepulsion\senergy\s*={F,cc:nucrepener}</record>
2<record>\s*empirical\sdispersive\senergy\scorrection\s*={F,t:empdispcorrection}</record>
3<record repeat="1" />
4<transform process="pullup" xpath=".//cml:scalar" />
5<transform process="delete" xpath="./cml:list" />
6<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />