The calculation of small molecular interactions by the diffe…
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- DOI 10.1080/00268977000101561
- OpenAlex ID W2148941593
- Type Article
- Language EN
- Published 01 Oct 1970
- Volume 19 (4)
- Pages 553–566
- Source Molecular Physics
- Publisher Taylor & Francis
- FWCI 0.61
- Countries 1
- Institutions 1
- Added 10 Oct 2025
- Updated 23 Oct 2026
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Article 1970 EN
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 mi…
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2 authors| # | Author | Institutions | ORCID |
|---|---|---|---|
| 1 | Samuel Francis Boys | University of Cambridge (GB) | — |
| 2 | Fernando Bernardi | University of Cambridge (GB) |
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