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Reaction Path Optimization without NEB Springs or Interpolation Algorithms
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DOI：10.1021/ct300951j.png)
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摘要
En 中文
This letter describes a chain-of-states method that optimizes reaction paths under the sole constraint of equally spaced structures. In contrast to NEB and string methods, it requires no spring forces, interpolation algorithms, or other heuristics to control structure distribution. Rigorous use of a quadratic PES allows calculation of an optimization step with a predefined distribution in Cartesian space. The method is a formal extension of single-structure quasi-Newton methods. An initial guess can be evolved, as in the growing string method.
Keyword:
NUDGED ELASTIC BAND
GROWING STRING METHOD
BASIS-SETS
ENERGY
ACCURATE
APPROXIMATION
QUANTUM
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
B
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