rhfTriplesCorr

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id rhfTriplesCorr
pattern \s*-{15 ,}$s*RHFsTRIPLESsCORRECTION.*
endPattern \s*W(HF)
endPattern2 ~
endOffset 1
xml:base ci/rhftriplescorr.xml

Input.

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

Multiplier for the singles contribution    ...      1.000000000

10% done
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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>

Template definition.

<templateList>  <template pattern="\s*Triples\sCorrection.*" endPattern="\s*" endPattern2="~">    <record>\s*Triples\sCorrection\s\(T\)\s*\.\.\.{F,o:tripCorr}</record>    <record repeat="*">\s.*(alpha|beta).*</record>    <record>\s*Final\scorrelation\senergy\s*\.\.\.{F,o:finCorrEner}</record>    <record>\s*E\(CCSD\)\s*\.\.\.{F,o:ccsdEner}</record>    <record>\s*E\(CCSD\(T\)\)\s*\.\.\.{F,o:ccsdtEner}</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />