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If geometry optimizations on MP2 or CC2 level are performed
with large basis set, especially with diffuse basis functions,
mathend000#-steps might become the dominant part of the
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.
Fast geometry optimizations with RI-SCF based gradients
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