coupledClusterEnergy

Table 425. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idcoupledClusterEnergy
pattern\s*-{15,}$\s*COUPLED\sCLUSTER\sENERGY\s*
endPattern\s*$\s*-{15,}
endPattern2\s*\*{20,}\s*
endPattern3~
xml:basecoupledcluster.xml


Input. 

----------------------
COUPLED CLUSTER ENERGY
----------------------

E(0)                                       ...   -227.635883412
E(CORR)                                    ...     -0.665826163
E(TOT)                                     ...   -228.301709575
Singles Norm <S|S>**1/2                    ...      0.074835151
T1 diagnostic                              ...      0.015275661

------------------
	

Output text. 

<comment class="example.output" id="coupledClusterEnergy">
	    <module cmlx:templateRef="coupledClusterEnergy">
		    <scalar dataType="xsd:double" dictRef="o:t1diag">0.015275661</scalar>
	    </module>	
	</comment>