innerenergy¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | innerenergy |
| name | Inner energy |
| pattern | \s*-{10,}$\s*INNER\sENERGY |
| endPattern | \s*Total\scorrection.* |
| 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>