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

Jiri Wiesner
wiesner@chemi.muni.cz


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
kcal/mol.
Jiri Wiesner

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


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