Updated Hessian matrix and the restricted step method for locating transition structures

A family of the updated Hessian matrices for locating transition structures is presented. An analysis and improvement of the restricted step algorithm described by Culot et al. is proposed. The efficiency of the latter method is compared with other well‐established methods for locating transition structures. © 1994 by John Wiley & Sons, Inc.

[1]  H. Schlegel,et al.  Optimization of equilibrium geometries and transition structures , 1982 .

[2]  J. E. Sinclair,et al.  A new method of saddle-point location for the calculation of defect migration energies , 1974 .

[3]  Leo Radom,et al.  MECHANISM OF 1,2-MIGRATION IN β-(ACYLOXY)ALKYL RADICALS , 1984 .

[4]  James W. McIver,et al.  Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method , 1972 .

[5]  R. Fletcher.  Practical Methods of Optimization , 1988 .

[6]  James S. Crighton,et al.  Locating transition states , 1984 .

[7]  Ajit Banerjee,et al.  Search for stationary points on surfaces , 1985 .

[8]  P. Jørgensen,et al.  Walking on potential energy surfaces , 1983 .

[9]  Roger Fletcher,et al.  A new efficient method for locating saddle points , 1981 .

[10]  Eamonn F. Healy,et al.  Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .

[11]  J. Baker.  An algorithm for the location of transition states , 1986 .

[12]  Walter Thiel,et al.  Comparison of semiempirical and ab initio transition states for organic reactions , 1985 .

[13]  W. Miller,et al.  ON FINDING TRANSITION STATES , 1981 .

[14]  Josep Maria Bofill,et al.  A theoretical investigation of the thermal ring opening of cyclopropyl radical into allyl radical. Evidence for a highly nonsymmetric transition state , 1990 .

[15]  M. Karplus,et al.  Conjugate peak refinement: an algorithm for finding reaction paths and accurate transition states in systems with many degrees of freedom , 1992 .