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On the use of a Hessian model function in molecular geometry optimizations
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1995 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 241, no 4, 423-428 p.Article in journal (Refereed) Published
Abstract [en]

When a molecular equilibrium geometry is determined by minimizing the energy by a quasi-Newton-Raphson method, the number of iterations required depends critically on the choice of an approximate molecular Hessian matrix. We find that a simple 15-parameter function of the nuclear positions gives a good choice for any molecule with atoms from the first three rows of the periodic table. This Hessian is used for ah initio geometry optimizations with the quasi-Newton-Raphson method, with or without update. The equilibrium geometries of 30 molecules, with a variety of sizes and symmetries, is obtained with the new scheme, which is shown to converge significantly faster than other methods.

Place, publisher, year, edition, pages
1995. Vol. 241, no 4, 423-428 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143935DOI: 10.1016/0009-2614(95)00646-LISI: A1995RL96600025OAI: oai:DiVA.org:uu-143935DiVA: diva2:394344
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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