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Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D)

Jiri Wiesner

Dear Alex Granovsky,
I'm using Firefly for MP4 computation of an energetic torsional profile
of hydrogen in the carboxyl group of aminoacid glutamate. I found that
MP4(D) contribution in MP4 energy of the Glu clinal conformer is
unrealistically low making energy of its conformer several thousand of
kcal/mol lower than the energy of the trans confomer (I have a reference
computation in Gaussian for this case). Please see the attached output
files. I tried to computate the clinal conformer twice with different
parallel set-up and on different machines with Firefly version 7.1.G.
Please note also that the difference between the energies is cca 0.5
Jiri Wiesner

This message contains the 987 kb attachment
[ ff-output.rar ] FF output with linear dependence

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