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In addition to the above mentioned prerequisites ground-state
energy calculations with the ricc2 module require only the
data group $ricc2 (see Section 15.2.13), which defines
the methods, convergence thresholds and limits for the number
of iterations etc. If this data group is not set, the program
will carry out a CC2 calculation.
With the input
$ricc2
mp2
cc2
conv=6
the ricc2 program will calculate the MP2 and CC2 ground-state
energies, the latter converged to approximately 10-6a.u.
The solution for the single-substitution cluster amplitudes
is saved in the file CCR0--1--1---0
, which can be kept
for a later restart.
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