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Re^9: 'Abnormal Energy' obtained in MP4 single point energy calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Xaiza,

Thanks for reporting these results back to us. I think these results
are the correct ones and the numerical stability problems are now
solved.

Kind regards,
Alex Granovsky


On Sat Jun 29 '13 5:10pm, Xaiza wrote
-------------------------------------
>Hello Sir,

>I have tried running the geometries I submitted in this forum in which I have obtained incomprehensible energy, this time with added keywords suggested by sir Thomas and sir Pedro. Also, I ran two calculations, one using coord=cart and the other using coord=unique (all other parameters are the same, with SDTQ=.f. due to speed considerations) and I got the following results.

>with coord=unique
> RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE

>            E(RHF)       =      -309.9452940282

>            E(D,2)       =        -1.1633056748
>            E(MP2)       =      -311.1085997029

>            E(D,3)       =        -0.0646612748
>            E(D,2+3)     =        -1.2279669496
>            E(MP3)       =      -311.1732609777

>            E(S,4)       =        -0.0103913209
>            E(D,4)       =        -0.0301511290
>            E(D,2+3+4)   =        -1.2581180785
>            E(R+Q,4)     =         0.0296010381
>            E(SDQ,4)     =        -0.0109414118
>            E(SDQ,2+3+4) =        -1.2389083613
>            E(MP4-SDQ)   =      -311.1842023895

>with coord=cart
> RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE

>            E(RHF)       =      -309.9452940282

>            E(D,2)       =        -1.1633056748
>            E(MP2)       =      -311.1085997029

>            E(D,3)       =        -0.0646612748
>            E(D,2+3)     =        -1.2279669496
>            E(MP3)       =      -311.1732609777

>            E(S,4)       =        -0.0103913209
>            E(D,4)       =        -0.0301511290
>            E(D,2+3+4)   =        -1.2581180785
>            E(R+Q,4)     =         0.0296010381
>            E(SDQ,4)     =        -0.0109414118
>            E(SDQ,2+3+4) =        -1.2389083613
>            E(MP4-SDQ)   =      -311.1842023895

>I got exactly the same results above, and both are completely different and far from the original result I obtained. I am attaching here the output files for verification.

>I would like to express my gratitude to everyone who helped me out.

>Many thanks,
>Xaiza
>


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