innerenergy

Table 371. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idinnerenergy
nameInner energy
pattern\s*-{10,}$\s*INNER\sENERGY
endPattern\s*Total\scorrection.*
endPattern2~
endOffset1
repeat*
keeplast
xml:baseinnerenergy.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>