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Fast RI-MP2 calculations with the RICC2 program:
The RICC2 program includes as a subset also the functionalities
of the RI-MP2 program. Because of refined batching algorithms,
screening and symmetry treatment the RICC2 program is usually
somewhat faster than the RIMP2 program. This is in particular
the cases in the following situations:
- when the molecular point group is
mathend000# or one of its subgroups
and a significant number of atoms is positioned on symmetry elements
(e.g. planar molecules)
- when because of memory restrictions the RIMP2 program needs
many passes of the integral evaluation
All what is needed for a RI-MP2 gradient calculation with the
RICC2 program is:
$ricc2
geoopt model=mp2
If you want only the RI-MP2 energy for a single point use as input:
$ricc2
mp2 energy only
The supplement energy only disables the calculation of
intermediates for the residuum or vector function which are not
needed to evaluate only the energy. But note that it will also
disable the calculation of the
mathend000# diagnostic (see below).
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