l301.dispersion

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l301.dispersion
pattern \s+R6Disp.*
endPattern .*
endOffset 0
xml:base l301/l301.dispersion.xml

Input.

>
 R6Disp:  Grimme-D3 Dispersion energy=       -0.0624258977 Hartrees.

Input.

.. warning::
Current template has input comments defined but it’s output is missing, please notify software developers.

Template definition.

<record>\s+R6Disp:{X,g:empdispersion}Dispersion\senergy={F,g:dispenergy}Hartrees.*</record>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:dispenergy']" value="nonsi:hartree" />
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list" />