rhfTriplesCorr

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

rhfTriplesCorr

pattern

\s*-{15,}$\s*RHF\sTRIPLES\sCORRECTION.*

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
20% done
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50% done
60% done
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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

Input

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

Multiplier for the singles contribution    ...      1.000000000

10% done
20% done
30% done
40% done
50% done
60% done
70% done
80% done

Triples Correction (T)                     ...     -0.019986943
Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
f = CCSD (with F12)/ CCSD (without F12)    ...      1.000000000
Scaled triples correction (T)              ...     -0.019986943

Final correlation energy                   ...     -0.685813085
E(CCSD)                                    ...   -228.301709553
E(CCSD(T))                                 ...   -228.321696496

NORM  =      1.221657394 sqrt=     1.105286114
W(HF) =      0.818560101

Output text

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

Output text

1<comment class="example.output" id="rhfTriplesCorr2">
2        <module cmlx:templateRef="rhfTriplesCorr">
3            <scalar dataType="xsd:double" dictRef="o:tripCorr" units="nonsi:hartree">-0.019986943</scalar>
4            <scalar dataType="xsd:double" dictRef="o:finCorrEner" units="nonsi:hartree">-0.685813085</scalar>
5            <scalar dataType="xsd:double" dictRef="o:ccsdEner" units="nonsi:hartree">-228.301709553</scalar>
6            <scalar dataType="xsd:double" dictRef="o:ccsdtEner" units="nonsi:hartree">-228.321696496</scalar>
7        </module>
8    </comment>

Template definition

1<templateList>  <template pattern="\s*Triples\sCorrection.*" endPattern="(?!Scaled).*$\s*" endPattern2="~" endOffset="1">    <record>\s*Triples\sCorrection\s\(T\)\s*\.\.\.{F,o:tripCorr}</record>    <record repeat="*">(?!Final).*</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>
2        </template>
3    </templateList>
4<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
5<transform process="delete" xpath=".//cml:module" />
6<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />