innerenergy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id innerenergy
name Inner energy
pattern \s*-{10,}$s*INNERsENERGY
endPattern \s*Totalscorrection.*
endPattern2 ~
endOffset 1
repeat *
keep last
xml:base job/innerenergy.xml

Input.

------------
INNER ENERGY
------------

The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
    E(el)   - is the total energy from the electronic structure calculation
              = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
    E(ZPE)  - the the zero temperature vibrational energy from the frequency calculation
    E(vib)  - the the finite temperature correction to E(ZPE) due to population
              of excietd vibrational states
    E(rot)  - is the rotational thermal energy
    E(trans)- is the translational thermal energy

Summary of contributions to the inner energy U:
Electronic energy                ...   -228.92495871 Eh
Zero point energy                ...      0.05984322 Eh      37.55 kcal/mol
Thermal vibrational correction   ...      0.00180167 Eh       1.13 kcal/mol
Thermal rotational correction    ...      0.00141627 Eh       0.89 kcal/mol
Thermal translational correction ...      0.00141627 Eh       0.89 kcal/mol
-----------------------------------------------------------------------
Total thermal energy                   -228.86048127 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00463421 Eh       2.91 kcal/mol
Non-thermal (ZPE) correction              0.05984322 Eh      37.55 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.06447743 Eh      40.46 kcal/mol


--------

Output text.

<comment class="example.output" id="innerenergy">
        <module cmlx:templateRef="innerenergy">
            <module cmlx:templateRef="contributions">
               <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-228.92495871</scalar>
               <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.05984322</scalar>
               <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.00180167</scalar>
               <scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
               <scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
               <scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-228.86048127</scalar>
            </module>
            <module cmlx:templateRef="corrections">
               <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.00463421</scalar>
               <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.05984322</scalar>
               <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.06447743</scalar>
            </module>
        </module>
    </comment>

Template definition.

<templateList>  <template id="contributions" pattern="\s*Summary\sof\scontributions\sto\sthe\sinner\senergy\sU.*" endPattern="\s*Total\sthermal\senergy.*" endOffset="1">    <record />    <record>\s*Electronic\senergy\s*\.\.\.{F,o:electronic}.*</record>    <record>\s*Zero\spoint\senergy\s*\.\.\.{F,o:zeropoint}.*</record>    <record>\s*Thermal\svibrational\scorrection\s*\.\.\.{F,o:thermalvibcorrection}.*</record>    <record>\s*Thermal\srotational\scorrection\s*\.\.\.{F,o:thermalrotcorrection}.*</record>    <record>\s*Thermal\stranslational\scorrection\s*\.\.\.{F,o:thermaltrasncorrection}.*</record>    <record />    <record>\s*Total\sthermal\senergy\s*{F,o:thermaltotal}.*</record>    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="delete" xpath=".//cml:list" />
        </template>  <template id="corrections" pattern="\s*Summary\sof\scorrections\sto\sthe\selectronic\senergy.*" endPattern="\s*Total\scorrection.*" endOffset="1">    <record repeat="2" />    <record>\s*Total\sthermal\scorrection{F,o:thermalcorr}.*</record>    <record>\s*Non-thermal\s\(ZPE\)\scorrection{F,o:nonthermalcorr}.*</record>    <record />    <record>\s*Total\scorrection{F,o:totalcorr}.*</record>    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />    <transform process="pullup" xpath=".//cml:scalar" />    <transform process="delete" xpath=".//cml:list" />
        </template>
    </templateList>