Self-penalty walk optimization

Self Penalty Walk (SPW) optimization, 330 Stretch energy, in force field energies, 8 70 ... [Pg.222]

CPR = conjugate peak refinement GDIIS = geometry direct inversion in the iterative subspace GE = gradient extremal LST = linear synchronous transit LTP = line then plane LUP = locally updated planes NR = Newton-Raph-son P-RFO = partitioned rational function optimization QA = quadratic approximation QST = quadratic synchronous transit SPW = self-penalty walk STQN = synchronous transit-guided quasi-Newton TRIM = trust radius image minimization TS = transition structure. [Pg.3114]

Second-Order Polarization Propagator Approximation (SOPPA) model, 261 Second-order SCF methods, 74 Secular equations, 65, 102 Segmented contraction of basis sets, 157 Self Penalty Walk (SPW) optimization, 330 Self-Consistent Field (SCF), 57, 63 Self-Consistent Reaction Field (SC,RF) models, 393... [Pg.222]

In the. self-avoiding walk method the path as a whole is optimized by minimizing a penalty function P. starting from an initial estimate of the path, usually the result of linear interpolation. The path (or chain) consists of... [Pg.522]