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On the use of a Hes...
On the use of a Hessian model function in molecular geometry optimizations
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- Lindh, Roland, 1958- (författare)
- Department of Theoretical Chemistry, Lund University
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Bernhardsson, Anders (författare)
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Karlström, Gunnar (författare)
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Mamlqvist, Per-Åke (författare)
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(creator_code:org_t)
- 1995
- 1995
- Engelska.
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Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 241:4, s. 423-428
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Chemistry
- Kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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