Polak-Ribiere conjugate gradient optimization

Points-On-a-Sphere (POS) force held, 39 Polak-Ribiere conjugate gradient optimization, 318 Polaiizabihty, 236, 248... 

The Polak-Ribiere conjugate gradient method " was used in RSll to perform the non-linear mnlhvariate optimization of the objective function with the weighing factors, Wj = 1 and W2 = 10. 

Inc., 2000, USA. The geometry optimizations used a Polak-Ribiere conjugated gradient algorithm for energy minimization in vacuum or water, with a final gradient of 0.1 kcal/A mol. The periodic box of water molecules comprises 216 water molecules in all calculations... 

HyperChem s optimizers (steepest descent, Fletcher-Reeves, and Polak-Ribiere conjugate-gradient methods, and the block diagonal Newton-Raphson) differ in their generality, convergence properties, and computational requirements. They are unconstrained optimization methods however, it is possible to restrain molecular mechanics and quantum mechanics calculations in HyperChem by adding extra restraining forces. 

HyperChem supplies three types of optimizers or algorithms steepest descent, conjugate gradient (Hetcher-Reeves and Polak-Ribiere), and block diagonal (Newton-Raphson). 

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