A quasi-Newton algorithm for first-order saddle-point location
暂无分享,去创建一个
[1] J. Greenstadt. On the relative efficiencies of gradient methods , 1967 .
[2] K. Laidler,et al. Symmetries of activated complexes , 1968 .
[3] M. J. D. Powell,et al. Recent advances in unconstrained optimization , 1971, Math. Program..
[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] Ab initio study of the amidic bond cleavage by hydroxide(1-) ion in formamide , 1975 .
[6] T. Brubaker,et al. Nonlinear Parameter Estimation , 1979 .
[7] W. Miller,et al. ON FINDING TRANSITION STATES , 1981 .
[8] K. Fukui. The path of chemical reactions - the IRC approach , 1981 .
[9] H. Schlegel,et al. Optimization of equilibrium geometries and transition structures , 1982 .
[10] Poul Jørgensen,et al. Proper characterization of MC SCF stationary points , 1983 .
[11] P. Jørgensen,et al. Walking on potential energy surfaces , 1983 .
[12] Peter A. Kollman,et al. Simulation of formamide hydrolysis by hydroxide ion in the gas phase and in aqueous solution , 1985 .
[13] Ajit Banerjee,et al. Search for stationary points on surfaces , 1985 .
[14] W. J. Stevens,et al. Abinitio study of the hydrogen bonding interactions of formamide with water and methanol , 1986 .
[15] J. Baker. An algorithm for the location of transition states , 1986 .
[16] R. Fletcher. Practical Methods of Optimization , 1988 .
[17] Peter M. W. Gill,et al. An algorithm for the location of branching points on reaction paths , 1988 .
[18] G. Dive,et al. Influence of the counterpoise correction on the optimized relative degrees of freedom in the H-bonded complex water-formamide , 1992 .