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Index
The following list demonstrates the various methods to compute the
ground state wavefunction that are implemented in CPMD. To try them
out, take the 11-h2o-opt.inp file from above and replace:
ODIIS NO_RESET=20
5
with the keywords listed below and compare the resulting energy
and how fast the minimum is found.
Subsections
Costas Bekas
2008-09-04