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An efficient method...
An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios
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Ryu, U (författare)
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Lee, Y S (författare)
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- Lindh, Roland, 1958- (författare)
- Department of Theoretical Chemistry, University of Lund Chemical Center,Quantum Chemistry
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(creator_code:org_t)
- Elsevier BV, 1991
- 1991
- Engelska.
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 185:5-6, s. 562-568
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
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- The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%, 38% and 44% savings in floating point operations and 21%, 34%, 46% and 53% reductions in memory requirements for the (ff\textbackslashff), (gg\textbackslashgg), (hh\textbackslashhh) and (ii\textbackslashii) cases, respectively. These savings and reductions will lead to quite efficient two-electron integral and derivative programs when high angular momentum functions are included.
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- NATURAL SCIENCES
- NATURVETENSKAP
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