eprnmr

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Orca log
id	eprnmr
name	EPR/NMR calculation section
pattern	\s*ORCA\sEPR\/NMR\s*CALCULATION\s*
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" />