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. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry, 24(6):760-769, 2003. [doi]

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