l301.dispersion

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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" />