Sanchez Alvarez Jorge Alberto, López-Sosa Luis, Köster Andreas M, Calaminici Patrizia
Chemistry Department, CINVESTAV, Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, Del. Gustavo A. Madero, C.P. 07360 Mexico City, Mexico.
J Chem Inf Model. 2025 Apr 14;65(7):3488-3501. doi: 10.1021/acs.jcim.4c02351. Epub 2025 Apr 1.
In this work, a reliable and robust trust region method for restricted minimizations on hyperspheres is developed. The working equations of this new methodology are presented, together with their validation. The performance and characteristics of this new algorithm are discussed by a constrained minimization on a sphere using a two-dimensional Quapp model surface. The obtained results show that the proposed method for minimizations on hyperspheres guarantees convergence to constrained minima. Its enhanced numerical stability permits tight convergence criteria for constrained minimizations. The application of the new restricted minimizer in the framework of the hierarchical transition state finder and for the calculation of intrinsic reaction coordinates for 38 chemical reactions demonstrates its robustness and efficiency.
在这项工作中，开发了一种用于超球面上受限极小化的可靠且稳健的信赖域方法。给出了这种新方法的工作方程及其验证。通过使用二维夸普模型表面在球面上进行约束极小化来讨论这种新算法的性能和特性。所得结果表明，所提出的超球面上极小化方法保证收敛到约束极小值。其增强的数值稳定性允许对约束极小化采用严格的收敛准则。新的受限极小化器在分层过渡态搜索器框架中的应用以及对38个化学反应的内禀反应坐标的计算证明了其稳健性和效率。
