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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys; Fernando Bernardi · Molecular Physics · 1970

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Autore / responsabile
Samuel Francis Boys; Fernando Bernardi
Editore
Molecular Physics
Anno
1970
Lingua
Inglés

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A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy. It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here.

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APA 7

Boys, S. F. & Bernardi, F. (1970). The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. https://doi.org/10.1080/00268977000101561

MLA

Boys, Samuel Francis, and Fernando Bernardi. "The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors." 1970. https://doi.org/10.1080/00268977000101561.

Chicago

Boys, Samuel Francis and Fernando Bernardi. 1970. "The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors.". https://doi.org/10.1080/00268977000101561.

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Boys, S. F. and Bernardi, F. 1970, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Molecular Physics, available at: https://doi.org/10.1080/00268977000101561 [Accessed 8 Aug. 2026].

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Titolo
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Autore / collaboratori
Samuel Francis Boys; Fernando Bernardi
Editore
Molecular Physics
Anno di pubblicazione
1970
Lingua
Inglés

Soggetti

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Computation; Reduction (mathematics); Energy (signal processing); Relation (database); Total energy; Computer science; Algorithm; Statistical physics; Mathematics; Statistics; Physics; Data mining
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