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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Abstract
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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Citations
Cited by
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Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Minimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067
Random-phase approximation and its applications in computational chemistry and materials science
Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Metadata
- Authors
- Boys, S. F., & Bernardi, F.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1970-10
- Volume
- 19
- Issue
- 4
- Pages
- 553-566
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W2148941593
- Cited by
- 22,188
- References
- 0
- FWCI
- 0.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. https://app.cochat.ai/papers/10.1080/00268977000101561
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- Boys, S. F., & Bernardi, F. (1970). The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics. https://doi.org/10.1080/00268977000101561
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