tddft


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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.

<templateList>  <xi:include href="tddft/excitedstates.xml" />  <xi:include href="tddft/absorptionspec.xml" />
    </templateList>