freeh module and contractions

[jan]

When I try to calculate the free enthalpy using the freeh module is always fails to do so when using bases functions like aug-cc-pVTZ.
The error message ist he following:

 DETECTED HIGHLY CONTRACTED SHELL(S) WITH CONTRACTION DEPTH 13 !
 THIS IS TOO MUCH, SINCE TURBOMOLE INTEGRAL ROUTINES CURRENTLY
 ARE LIMITED TO 10 PRIMITIVES WITHIN A CONTRACTED BLOCK OF BASIS FUNCTIONS

I am aware of the fact that I've used highly contracted functions, but I don't understand why this is in any way relevant for calculating
the free enthalpy. Correct me if I am wrong but the free enthalpy calculation depends on the partition sums of vibration, rotation ...etc
so basically only on the coordinates of the atoms, the symmetry and the vibrational spectrum. I don't see what the basis functions an their
contraction have to do with the free enthalpy when I have all the necessary like structure, symmetry and vibrational spectrum.

Regards
Jan

[Arnim]

Hi Jan,

thanks for the hint. This is a leftover from an old restriction in aoforce.
It was just forgotten to remove this quit. It will work in the next release
version. If you need it sooner, please contact the Turbomole Support Team.

Cheers,
Arnim