Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.
The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates.Journal of Computational Chemistry 17, 7 (1996), 888–904
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Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.