Efficient geometry optimization of molec
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Baker, Jon; Pulay, Peter
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Article
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2000
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John Wiley and Sons
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English
โ 185 KB
๐ 2 views
## By combining valence coordinates (stretches, bends, and torsions) to describe intramolecular degrees of freedom with inverse distance coordinates for intermolecular degrees of freedom, we derive an efficient set of coordinates for the geometry optimization of molecular clusters. We illustrate t