optimization


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOPAC log
id optimization
name Geometry optimization
pattern .*\sGeometry\soptimization\susing.*
endPattern \s*COMPUTATION\sTIME.*
endPattern2 ~
endOffset 1
repeat *
xml:base job/optimization.xml

Template definition.

<templateList>  <xi:include href="atomiccoordinates.xml" />  <xi:include href="energies.xml" />  <xi:include href="jobcpu.xml" />
    </templateList>