A gradient extremal walking algorithm

Poul Jørgensen*, Hans Jørgen A. Jensen, Trygve Helgaker

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Abstrakt

Gradient extremals define stream beds connecting stationary points on molecular potential energy surfaces. Using this concept we have developed an algorithm to determine transition states. We initiate walks at equilibrium geometries and follow the gradient extremals until a stationary point is reached. As an illustration we have investigated the mechanism for exchange of protons on carbon in methylenimine (H2C=NH) using a multi-reference self-consistent-field wave function.

OriginalsprogEngelsk
TidsskriftTheoretica Chimica Acta
Vol/bind73
Udgave nummer1
Sider (fra-til)55-65
Antal sider11
ISSN0040-5744
DOI
StatusUdgivet - 1. jan. 1988

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