mathend000#-steps might become the dominant part of the
overall timings.
In these cases, the integral screening in the
Hartree-Fock part often becomes inefficient.
The resolution-of-the-identity can be applied here to speed up
the calculation of the HF reference wavefunction, as well as
the solution of the coupled-perturbed Hartree-Fock (CPHF) equations
in the MP2 or CC2 gradient calculation.
An additional auxiliary basis (denoted jkbasis)
set has to be assigned via
the General Options Menu in the DEFINE program.
In the submenu rijk choose on and select
your auxiliary basis set.
Then, run the jobex script the additional rijk-flag:
> jobex -level cc2 -rijk
Note, that it is at the moment not possible to perform this calculation
parallel.
TURBOMOLE
