final.caspt2

Table 635. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idfinal.caspt2
nameFinal CASPT2 result
pattern\s*FINAL\sCASPT2\sRESULT:.*
endPattern\+\+\sDenominators
endPattern2\s{0,4}\S.*
repeat*
xml:basemodules/caspt2/final.caspt2.xml


Input. 

  FINAL CASPT2 RESULT:

      Reference energy:        -190.6773098467
      E2 (Non-variational):      -0.6061449426
      Shift correction:          -0.0021160684
      E2 (Variational):          -0.6082610111
      Total energy:            -191.2855708577
      Residual norm:              0.0000004726
      Reference weight:           0.82136

      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.1862740836
      One Inactive Excited:          -0.2303322543
      Two Inactive Excited:          -0.1895386047

Output text. 

<comment class="example.output" id="final.caspt2">
    	<module cmlx:templateRef="final.caspt2">
           <scalar dataType="xsd:double" dictRef="m:referener">-190.6773098467</scalar>
           <scalar dataType="xsd:double" dictRef="m:nonvare2">-0.6061449426</scalar>
           <scalar dataType="xsd:double" dictRef="m:shiftcorr">-0.0021160684</scalar>
           <scalar dataType="xsd:double" dictRef="m:vare2">-0.6082610111</scalar>
           <scalar dataType="xsd:double" dictRef="m:totalenergy">-191.2855708577</scalar>
           <scalar dataType="xsd:double" dictRef="m:residualnorm">0.0000004726</scalar>
           <scalar dataType="xsd:double" dictRef="m:refweight">0.82136</scalar>
           <scalar dataType="xsd:double" dictRef="m:activevirt">-0.1862740836</scalar>
           <scalar dataType="xsd:double" dictRef="m:oneeinactive">-0.2303322543</scalar>
           <scalar dataType="xsd:double" dictRef="m:twoinactive">-0.1895386047</scalar>
    	</module>
	</comment>