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Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
Thom Vreven
Keiji Morokuma
Ödön Farkas
H. Bernhard Schlegel
Michael J. Frisch
Published in:
J. Comput. Chem. (2003)
Keyphrases
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three dimensional
preprocessing
significant improvement
optimization algorithm
constraint satisfaction
global optimization
optimization methods
computational cost
simulated annealing
benchmark datasets
optimization process
constrained optimization
geometrical constraints