Synchronous Transit-guided Quasi-Newton

The Synchronous Transit-Guided Quasi-Newton Method(s)... 

Structure optimization of the reactants, products, and some transition states was performed by the Bemy geometry optimization algorithm without symmetry constraints [ 12]. In cases where identification of transition states was rather complicated, the relaxed potential energy surface scan and/or the combined synchronous transit-guided quasi-Newton (STQN) method was employed [13]. 

QST3 This searches for a transition stracture using the synchronous transit-guided quasi Newton method, which is used for locating the transition stmcture. This mainly requires three molecules reactants, products, and an initial stmcture for the TS. 

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. 

Automated transition state searching using synchronous transit-guided quasi-Newton (STQN) methods. Reaction path following using the intrinsic reaction coordinate (IRC). 

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