News Help Institutional access
Back to results
Bibliographic record · Consultation and access
Artículo

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

Supplementary material available
Quick overview. Review the resource’s basic details, then access the content using the main button. This page shows only the information needed to identify, cite, and open the work.
Author / responsible party
Samuel Francis Boys; Fernando Bernardi
Publisher
Molecular Physics
Year
1970
Language
English

Resource access

Open the content from the main option or choose another available source.

OpenAlex OpenAlex Works
Entrar por OpenAlex
Main access

Supplementary material available

El enlace apunta a material asociado, anexos, tablas, datos o página complementaria. No se marca como libro/texto completo.
Open material

Summary

Descripción general del contenido del recurso.

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.

How to cite

Elegí el formato que necesitás y copiá la referencia al portapapeles.

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.

Harvard

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 6 Aug. 2026].

Share and print

Save the record, copy its permanent link, or print it as a PDF.

Export reference

You can export the record in common formats for use in a reference manager.

RIS BibTeX

Resource details

Bibliographic information to help confirm that this is the correct material.

Title
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Author / contributors
Samuel Francis Boys; Fernando Bernardi
Publisher
Molecular Physics
Publication year
1970
Language
English

Subjects

Explore related resources through these subjects.

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