Alex Granovsky
gran@classic.chem.msu.su
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
>