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E(MP4) - E(MP3) = -26 hartrees?

David Shobe
avidshobe@yahoo.com


Is this the correct MP4 energy for this molecule (1,3-pentadiyne)?

RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE

           E(RHF)       =      -191.5694925024

           E(D,2)       =        -0.6494633272
           E(MP2)       =      -192.2189558295

           E(D,3)       =         0.2696414733
           E(D,2+3)     =        -0.3798218539
           E(MP3)       =      -191.9493143563

           E(S,4)       =        -0.0517477560
           E(D,4)       =       -26.2790188653
           E(D,2+3+4)   =       -26.6588407192
           E(T,4)       =        -0.0344433158
           E(R+Q,4)     =         0.0171693598
           E(SDTQ,4)    =       -26.3480405772
           E(SDTQ,2+3+4)=       -26.7278624311
           E(MP4-SDTQ)  =      -218.2973549335

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[ penta13diyne_mp4_part2.out ] Firefly output file


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