energy

Turbomole log

Table 495. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idenergy
nameFinal energies section
pattern\s*\*{10,}\s*$\s*\*\s*\*\s*$\s*\*\s+RHF\s+energy.*
endPattern\s*\*{10,}\s*
endOffset1
repeat*
xml:baseenergy.xml


Input. 

      *********************************************************************
      *                                                                   *
      *  RHF  energy                             :   -227.9061850367      *
      *  CCSD correlation energy                 :     -0.8835141933      *
      *  E4 doubles and triples contribution     :     -0.0356016214      *
      *  E5 singles and triples contribution     :      0.0019555922      *
      *  total correlation energy                :     -0.9171602226      *
      *                                                                   *
      *  Final CCSD(T) energy                    :   -228.8233452593      *
      *                                                                   *
      *  D1 diagnostic (CCSD)                    :      0.0560            *
      *                                                                   *
      *********************************************************************
	

Input. 

	  *********************************************************************
      *                                                                   *
      *  RHF  energy                             :   -227.9061850367      *
      *  MP2 correlation energy (doubles)        :     -0.8639282496      *
      *                                                                   *
      *  Final MP2 energy                        :   -228.7701132863      *
      *                                                                   *
      *   E(S)   =     -0.5531547215      E(T)   =     -0.3107735281      *
      *   E(OS)  =     -0.6567458975      E(SS)  =     -0.2071823521      *
      *                                                                   *
      *  SCS-MP2 energy                          :   -228.7633408977      *
      *  (computed with  C(OS) =   1.2000  and  C(SS) =   0.3333)         *
      *                                                                   *
      *  SOS-MP2 energy                          :   -228.7599547035      *
      *  (computed with  C(OS) =   1.3000)                                *
      *                                                                   *
      *  Norm of MP1 T2 amplitudes               :      0.2766656730      *
      *                                                                   *
      *********************************************************************	
	

Input. 

	  *********************************************************************
      *                                                                   *
      *  RHF  energy                             :   -227.9061850367      *
      *  correlation energy                      :     -0.8835141933      *
      *                                                                   *
      *  Final CCSD energy                       :   -228.7896992300      *
      *                                                                   *
      *  D1 diagnostic                           :      0.0560            *
      *                                                                   *
      *********************************************************************	
	

Output text. 

<comment class="example.output" id="energy">
	     <module cmlx:templateRef="energy">
	       <scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
            <module dictRef="CCSD(T)">
               <scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.8233452593</scalar>
            </module>
            <scalar dataType="xsd:double" dictRef="t:d1diagnostic">0.0560</scalar>
         </module>
	</comment>

Output text. 

<comment class="example.output" id="energy2">
         <module cmlx:templateRef="energy">
            <scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
            <module dictRef="MP2">
               <scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.7701132863</scalar>
            </module>
         </module>			
	</comment>

Output text. 

<comment class="example.output" id="energy3">
	     <module cmlx:templateRef="energy">
            <scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
            <module dictRef="CCSD">
               <scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.7896992300</scalar>
            </module>
         </module>
	</comment>