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Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom

โœ Scribed by Bin Chen; J. Ilja Siepmann


Publisher
Springer
Year
1999
Tongue
English
Weight
327 KB
Volume
103
Category
Article
ISSN
1432-2234

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โœ Stefan Fischer; Martin Karplus ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 621 KB

An algorithm is presented for determining multi-dimensional reaction coordinates between two known conformers. Only the energy function and its gradient are required. The resulting paths follow the adiabatic energy valleys and have energy maxima that are true saddle points, which can be multiple alo