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Title:	The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
Source:	Journal of the American Chemical Society [0002-7863] Fogarasi, Geza yr:1992

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description	7.	NOCEDAL, J. "UPDATING QUASI-NEWTON MATRICES WITH LIMITED STORAGE." Mathematics of computation 35.151 (1980): 773-782.
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description	18.	BAKER, J. "TECHNIQUES FOR GEOMETRY OPTIMIZATION - A COMPARISON OF CARTESIAN AND NATURAL INTERNAL COORDINATES." Journal of computational chemistry 14.9 (1993): 1085-1100.
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