Schlegel

Schlegel H B 1995 Modem Electronic Structure Theory ed D R Yarkony (Singapore World Scientific) oh 8... 

Schlegel B 2000 webpage http //www.science.wavne.edu/ chem/schleqel.html For a good recent overview see ... 

Pople J A, Krishnan R, Schlegel H B and Binkley J S 1978 Electron correlation theories and their application to the study of simple reaction potential surfaces int. J. Quantum Chem. 14 545-60... 

A more general update method, widely used in the Gaussian suite of programs [19], is due to Schlegel [13], In this method, the Hessian in the n-dimensional subspace spaimed by taking differences between the current q... 

Started with a Hessian diagonal in the space of primitive internals usmg the recipe of Schlegel [39]. 

Schlegel H B 1987 Optimization of equilibrium geometries and transition structures Adv. Chem. Phys. 67 249... 

Schlegel H B 1982 Optimization of equilibrium geometries and transition states J. Comput. Chem. 3 214... 

Schlegel H B 1984 Estimating the Hessian for gradient-type geometry optimizations Theor. Chim. Acta 66 333... 

Farkas O and Schlegel H B 1998 Methods for geometry optimization In large molecules. I. An O(N ) algorithm for solving systems of linear equations for the transformation of coordinates and forces J. Chem. Phys. 109 7100... 

Gonzales C and Schlegel H B 1991 Improved algorithms for reaction path following higher-order implicit algorithms J. Chem. Phys. 95 5853... 

Schlegel H B 1994 Some thoughts on reaction-path following J. Chem. Soc. Faraday Trans. 90 1569... 

Peng, C. and Schlegel. H.B.. Combining Syiichronons Transit and Qiiasi-Xewton. VTethodsto Find Transition States , Israel Journal of Chemi.strs -, Vol. 33, 449-454 (1993 )... 

Figure 5.29 from Gonzalez C and H B Schlegel 1988. An Improved Algorithm for Reaction Path Following. The Journal of Chemical Physics 90 2154-2161. 

All of these methods use just the new and current points to update the inverse Hessian. The default algorithm used in the Gaussian series of molecular orbital programs [Schlegel 1982] makes use of more of the previous points to construct the Hessian (and thence the inverse Hessian), giving better convergence properties. Another feature of this method is its use... 

Fig. 5.29 Method for correcting the path followed by a steepest descents algorithm to generate the intrinsic reaction coordinate. The solid line shows the real path and the dotted line shows the algorithmic approximation to it. (Figure redrawn from Gonzalez C and H B Schlegel 1988. An Improved Algorithm for Reaction Path Following. Journal of Chemical Physics 90 2154-2161.)...

Schlegel H B 1989. Some Practical Suggestions for Optimizing Geometries and Locating Transition States. In Bertran J and IG Csizmadia (Editors). New Theoretical Concepts for Understanding Organic Reactions. Dordrecht, Kluwer, pp. 33-53. 

Aj ala 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. 

C, P Y Ayala, H B Schlegel and M J Erisch 1996. Using Redundant Internal Coordinates to Optimise Equilibrium Geometries and Transition States, journal of Computational Chemistry 17 49-56. 

H. B. Schlegel, Modern Electronic Structure Theory Part I D. R. Yarkony, Ed., 459, World Scientific, Singapore (1995). 

---