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Re^2: Numerical compatibilities versions 6 and 7

Alexey Nikitin
agilemolecule@gmail.com


>This means that for any post-SCF calculation, one has
>to use inttyp=hondo and stronger SCF convergence criterion.
>In the case of partial linear dependence, one may need to
>tighten ICUT and ITOL as well. In the case of MP2, one
>may also need to tighten CUTOFF parameter of $MP2 group.

>regards,
>Alex Granovsky
>

Thank you very much. I really have a strong linear dependence.
I checked the above options. They were set correctly.
The problem was in the other, in the option $CONTRL D5=.T.
Could you be so kind to say a few words about this?
In which situations it may be harmful?

Best wishes,
Alexey

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