tddft ​
Implementation level ​
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Template attributes ​
Attribute | Value |
---|---|
source | Orca log |
id | tddft |
name | TDDFT calculation |
pattern | \s*-{40,}\s*$\s*ORCA\s(TD-DFT(/TDA)?|CIS)\sCALCULATION.* |
endPattern | \s*\*\*\*\sORCA-CIS/TD-DFT\sFINISHED\sWITHOUT\sERROR\s\*\*\*\s* |
endPattern2 | ~ |
repeat | * |
xml:base | job/tddft/tddft.xml |
Template definition ​
xml
<templateList> <xi:include href="tddft/excitedstates.xml" /> <xi:include href="tddft/absorptionspec.xml" />
</templateList>