PUMA publications for /user/theochem/descent,Reactionhttps://puma.ub.uni-stuttgart.de/user/theochem/descent,ReactionPUMA RSS feed for /user/theochem/descent,Reaction2024-03-28T12:04:34+01:00Reaction path following by quadratic steepest descenthttps://puma.ub.uni-stuttgart.de/bibtex/2e0448bd4e690236c44a8be8130153c72/theochemtheochem2019-03-01T15:49:40+01:00Ab steepest reaction werner coordinate,Quadratic theoretische stuttgart chemie energy path from:alexanderdenzel following descent,Reaction initio potential theochem surface,Intrinsic <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Frank Eckert" itemprop="url" href="/person/13b783956b46930131a193352738577a1/author/0"><span itemprop="name">F. Eckert</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Hans Joachim Werner" itemprop="url" href="/person/13b783956b46930131a193352738577a1/author/1"><span itemprop="name">H. Werner</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Theor. Chem. Acc.</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">100 </span></span>(<span itemprop="issueNumber">1-4</span>):
<span itemprop="pagination">21–30</span></em> </span>(<em><span>1998<meta content="1998" itemprop="datePublished"/></span></em>)</span>Fri Mar 01 15:49:40 CET 2019Theor. Chem. Acc.1-421–30{Reaction path following by quadratic steepest descent}1001998Ab steepest reaction werner coordinate,Quadratic theoretische stuttgart chemie energy path from:alexanderdenzel following descent,Reaction initio potential theochem surface,Intrinsic An efficient steepest descent algorithm for the integration of minimum energy paths, based on local quadratic approximations of the potential energy surface, is presented. The algorithm incorporates a selection procedure for the points at which the second derivatives of the energy are calculated fully or partially, thus minimizing the computational effort while maintaining high accuracy. This makes the method especially well suited for application in variational transition state theory calculations with tunnelling corrections, which have very high accuracy requirements. The performance of the algorithm is illustrated by ab initio calculations for four chemical reactions of differing complexity. The overall computational cost is less than for, or comparable to that of, first- or second-order algorithms published previously.