rhfTriplesCorr

Table 427. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idrhfTriplesCorr
pattern\s*-{15,}$\s*RHF\sTRIPLES\sCORRECTION.*
endPattern\s*W\(HF\)
endPattern2~
endOffset1
xml:baserhftriplescorr.xml


Input. 

----------------------
RHF TRIPLES CORRECTION (Algorithm 1)
----------------------

Multiplier for the singles contribution    ...      1.000000000

10% done
20% done
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50% done
60% done
70% done
80% done
90% done

Triples Correction (T)                     ...     -0.019986933
Final correlation energy                   ...     -0.685813096
E(CCSD)                                    ...   -228.301709575
E(CCSD(T))                                 ...   -228.321696508

NORM  =      1.221657626 sqrt=     1.105286219
W(HF) =      0.818559946
	

Output text. 

<comment class="example.output" id="rhfTriplesCorr">
		<module cmlx:templateRef="rhfTriplesCorr">
		   <scalar dataType="xsd:double" dictRef="o:tripCorr" units="nonsi:hartree">-0.019986933</scalar>
		   <scalar dataType="xsd:double" dictRef="o:finCorrEner" units="nonsi:hartree">-0.685813096</scalar>
		   <scalar dataType="xsd:double" dictRef="o:ccsdEner" units="nonsi:hartree">-228.301709575</scalar>
		   <scalar dataType="xsd:double" dictRef="o:ccsdtEner" units="nonsi:hartree">-228.321696508</scalar>
		</module>
	</comment>