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Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization
[post]
2019
unpublished
Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational bottleneck in the characterization of reaction pathways. Leading FOSP refinement strategies require calculation of the full Hessian matrix, which is not feasible for larger systems such as those encountered in heterogeneous catalysis. For these systems, the standard approach to FOSP refinement involves iterative diagonalization of the Hessian,
doi:10.26434/chemrxiv.9750512
fatcat:blktxmhmobbhzmn76w5so773jy