A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package - researchr publication

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Victor Vysotskiy, Jonas Boström, Valera Veryazov. A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package. Journal of Computational Chemistry, 34(30):2657-2665, 2013. [doi]

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