eprnmr

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id eprnmr
name EPR/NMR calculation section
pattern \s *ORCAsEPR/NMRs*CALCULATIONs*
endPattern \s*DOMO-.VMO.*
endPattern2 \s**{20,}.*
endPattern3 ~
endOffset 1
repeat *
xml:base job/eprnmr/eprnmr.xml

Comment.

------------------------------------------------------------------------------
                                ORCA EPR/NMR CALCULATION
------------------------------------------------------------------------------
...

DOMO->SOMO (beta ->beta )  :     0.917      1.080
SOMO->SOMO (alpha->beta )  :    -0.029     -0.343
DOMO->VMO  (beta ->alpha)  :    -0.122      0.022

Template definition.

<xi:include href="eprnmr/gmatrix.xml" />
<xi:include href="eprnmr/zerofield.xml" />