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