Transition-state optimizations by trust-region image minimization

[1]  Colin M. Smith How to find a saddle point , 1990 .

[2]  Colin M. Smith Application of a dynamic method of minimisation in the study of reaction surfaces , 1988 .

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

[4]  P. Jørgensen,et al.  A gradient extremal walking algorithm , 1988 .

[5]  Trygve Helgaker,et al.  Systematic determination of MCSCF equilibrium and transition structures and reaction paths , 1986 .

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

[7]  Trygve Helgaker,et al.  Molecular Hessians for large‐scale MCSCF wave functions , 1986 .

[8]  Hans Ågren,et al.  A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations , 1986 .

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

[10]  David A. Case,et al.  On finding stationary states on large-molecule potential energy surfaces , 1985 .

[11]  John E. Dennis,et al.  Numerical methods for unconstrained optimization and nonlinear equations , 1983, Prentice Hall series in computational mathematics.

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

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

[14]  A. G. Shamov,et al.  The local definition of the Optimum ascent path on a multi-dimensional potential energy surface and its practical application for the location of saddle points , 1981 .

[15]  S. Huzinaga,et al.  A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne , 1980 .

[16]  J. Pancíř Calculation of the least energy path on the energy hypersurface , 1975 .

[17]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules , 1971 .

[18]  Eugen Reichel,et al.  1. A - C , 1909 .