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ORCA (Quantum Chemistry Program)
ORCA (Quantum Chemistry Program)
is an
ab initio
quantum chemistry
program package that contains modern
electronic structure methods
including
density functional theory
,
many-body
perturbation
,
coupled cluster
, multireference methods, and
semi-empirical quantum chemistry methods
. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of
Frank Neese
and is free for academic use.
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