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Fast RI-MP2 calculations with the ricc2 program:
As pointed out above, the ricc2 program includes (almost) all
functionalities of the rimp2 program. Because of slightly
refined batching algorithms, screening and symmetry treatment
the ricc2 program is usually somewhat faster than rimp2.
This is in particular the case
when the molecular point group is D2h or a subgroups thereof
and a significant number of atoms is positioned on symmetry elements
(e.g. planar molecules) and
when, because of memory restrictions, the rimp2 program needs
many passes for the integral evaluation.
All what is needed for a RI-MP2 gradient calculation with the
ricc2 program is a $ricc2 data group with the entry
geoopt model=mp2
.
If you want only the RI-MP2 energy for a single point use as
option just mp2
.
To activate in MP2 energy calculations the evaluation of
the D1 diagnostic (for details see Sec. 9.1).
use instead mp2 d1diag
. (Note that the calculation of the
D1 diagnostic increases the costs compared to a MP2 energy
evaluation by about a factor of three.)
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TURBOMOLE