optimization
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
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
1<templateList> <xi:include href="atomiccoordinates.xml" /> <xi:include href="energies.xml" /> <xi:include href="jobcpu.xml" />
2 </templateList>