l301.dispersion¶
| 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 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" />