l301.dispersionο
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
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 itβs output is missing, please notify software developers.
Template definition
1<record>\s+R6Disp:{X,g:empdispersion}Dispersion\senergy={F,g:dispenergy}Hartrees.*</record>
2<transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:dispenergy']" value="nonsi:hartree" />
3<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
4<transform process="delete" xpath=".//cml:list" />