The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
1970/10/01 by S.F. Boys, Samuel Francis Boys, F. Bernardi +1 · 22,081 citations
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Atomic and Molecular Physics #Computation #Computer science #Data mining #Energy (signal processing) #Geometry #Mathematics #Physics #Quantum Electrodynamics and Casimir Effect #Reduction (mathematics) #Relation (database) #Statistical physics #Statistics #Total energy
paper · doi:10.1080/00268977000101561
published in Molecular Physics 19(4), 553-566 (Taylor & Francis)
openalex publication_date 1970/10/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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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