https://puma.ub.uni-stuttgart.de/user/theochem/internal%20function%20algorithm,geometryPUMA RSS feed for /user/theochem/internal%20function%20algorithm,geometry2026-04-13T12:19:29+02:00https://puma.ub.uni-stuttgart.de/bibtex/21bec19b4984b3fb49068293dcab379ed/theochemtheochem2019-03-01T15:49:39+01:00internal werner optimization,Hessian,Natural theoretische stuttgart DIIS chemie coordinates,Rational optimization from:alexanderdenzel function algorithm,Geometry theochem <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/1923e5a617b8108d00df8d743eef7b411/author/0"><span itemprop="name">F. Eckert</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Peter Pulay" itemprop="url" href="/person/1923e5a617b8108d00df8d743eef7b411/author/1"><span itemprop="name">P. Pulay</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/1923e5a617b8108d00df8d743eef7b411/author/2"><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">J. Comput. Chem.</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">18 </span></span>(<span itemprop="issueNumber">12</span>): <span itemprop="pagination">1473–1483</span></em> </span>(<em><span>September 1997<meta content="September 1997" itemprop="datePublished"/></span></em>)</span>Fri Mar 01 15:49:39 CET 2019J. Comput. Chem.sep121473–1483{Ab initio geometry optimization for large molecules}181997internal werner optimization,Hessian,Natural theoretische stuttgart DIIS chemie coordinates,Rational optimization from:alexanderdenzel function algorithm,Geometry theochem Various geometry optimization techniques are systematically investigated. The rational function (RF) and direct inversion in the iterative subspace (DIIS) methods are compared and optimized for the purpose of geometry optimization. Various step restriction and line search procedures are tested. The model Hessian recently proposed by Lindh et al. has been used in conjunction with different Hessian update procedures. Optimization for over 30 molecules have been performed in Z-matrix coordinates, local normal coordinates, and curvilinear natural internal coordinates, using the same approximations for the Hessian in all cases. The most effective and stable procedure for optimization of equilibrium structures was found to be the DIIS minimization in natural internal coordinates using the BFGS update of the model Hessian. Our method shows faster overall convergence than all previously published methods for the same test suite of molecules. {\textcopyright} 1997 John Wiley & Sons, Inc. J Comput Chem18: 1473–1483, 1997