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Ayala-Schlegel method

P. Y. Ayala and P. B. Schlegel, A combined method for determining reaction paths, minima and transition state geometries, J. Chem. Phys., 107 (1997) 375. [Pg.48]

Ayala P Y and H B Schlegel 1997 A Combined Method for Determining Reaction Paths, Minima and Transition State Geometries Journal of Chemical Physics 107 375-384... [Pg.301]

Other procedures combine transition state searches with reaction path following. For example, Ayala and Schlegel (1997) designed a procedure that uses the STQN method and a reaction path searching method described by Czerminski and Elber (1990) to find the entire reaction path. The primary advantage of these procedures is the convenience of automation. For TST purposes however, the entire reaction path is not necessary it is sufficient to determine two minima and the transition state that joins them. [Pg.504]


See other pages where Ayala-Schlegel method is mentioned: [Pg.44]    [Pg.44]    [Pg.305]    [Pg.62]    [Pg.46]    [Pg.224]    [Pg.111]    [Pg.526]    [Pg.529]    [Pg.1141]    [Pg.2435]    [Pg.3310]    [Pg.225]   
See also in sourсe #XX -- [ Pg.44 ]




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