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Z-matrix construction

Initially, the Z matrix was utilized simply as a means of geometry input. It was subsequently found that optimization was generally more efficient in Z-matrix coordinates than in Cartesians, especially for acyclic systems. This is not always the case, and care must be taken in constmcting a suitable Z matrix. A short discussion on good Z-matrix construction strategy is given by Schlegel [39]. [Pg.2343]


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Z-matrix

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