Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Mode-Tracking Based Stationary-Point Optimization   In this work, we present a transition-state optimization protocol based on
the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634]. By calculating
only the eigenvector of interest instead of diagonalizing the full Hessian
matrix and performing an eigenvector following search based on the selectively
calculated vector, we can efficiently optimize transition-state structures. The
initial guess structures and eigenvectors are either chosen from a linear
interpolation between the reactant and product structures, from a
nudged-elastic band search, from a constrained-optimization scan, or from the
minimum-energy structures. Alternatively, initial guess vectors based on
chemical intuition may be defined. We then iteratively refine the selected
vectors by the Davidson subspace iteration technique. This procedure
accelerates finding transition states for large molecules of a few hundred
atoms. It is also beneficial in cases where the starting structure is very
different from the transition-state structure or where the desired vector to
follow is not the one with lowest eigenvalue. Explorative studies of reaction
pathways are feasible by following manually constructed molecular distortions.

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The categories of this paper are: plasm-ph
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The categories of this paper are: hep-th
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The categories of this paper are: hep-ph
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The categories of this paper are: math
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The categories of this paper are: adap-org
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The categories of this paper are: chao-dyn
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The categories of this paper are: patt-sol
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The categories of this paper are: comp-gas
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The categories of this paper are: hep-lat
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The categories of this paper are: funct-an
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The categories of this paper are: acc-phys
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The categories of this paper are: alg-geom
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The categories of this paper are: quant-ph
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The categories of this paper are: q-fin
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The categories of this paper are: econ
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The categories of this paper are: cmp-lg