totalenergy

Table 415. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idtotalenergy
nameTotal SCF energy
pattern\s*-+.*$\s*TOTAL\sSCF\sENERGY\s*
endPattern\s+\*{5,}.*
endPattern2\-+.*$\S+.*$\-+.*
endOffset0
xml:baseenergies/total.xml


Input. 

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :         -228.92495871 Eh           -6229.36482 eV

Components:
Nuclear Repulsion  :          120.17448994 Eh            3270.11412 eV
Electronic Energy  :         -349.09944865 Eh           -9499.47894 eV

One Electron Energy:         -550.00631780 Eh          -14966.43279 eV
Two Electron Energy:          200.90686915 Eh            5466.95384 eV

Virial components:
Potential Energy   :         -455.74150374 Eh          -12401.35679 eV
Kinetic Energy     :          226.81654504 Eh            6171.99197 eV
Virial Ratio       :            2.00929568


DFT components:
N(Alpha)           :       16.000004642086 electrons
N(Beta)            :       16.000004642086 electrons
N(Total)           :       32.000009284172 electrons
E(X)               :      -28.295324961944 Eh       
E(C)               :       -1.174635717062 Eh       
E(XC)              :      -29.469960679007 Eh       

---------------	
	

Output text. 

<comment class="example.output" id="final">
		<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">	           	     
           <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-228.92495871</scalar>
           <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">120.17448994</scalar>
           <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-349.09944865</scalar>
           <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-550.00631780</scalar>
           <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">200.90686915</scalar>
           <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-455.74150374</scalar>
           <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">226.81654504</scalar>
           <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00929568</scalar>
           <list id="dftcomponents">
              <scalar dataType="xsd:double" dictRef="cc:alphae">16.000004642086</scalar>
              <scalar dataType="xsd:double" dictRef="cc:betae">16.000004642086</scalar>
              <scalar dataType="xsd:double" dictRef="cc:totale">32.000009284172</scalar>
              <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-28.295324961944</scalar>
              <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-1.174635717062</scalar>
              <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-29.469960679007</scalar>
           </list>
        </module>
	</comment>