Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 26, 1973 - Issue 3
Submit an article Journal homepage
53
Views
81
CrossRef citations to date
0
Altmetric
Original Articles

Calculation of molecular one-electron properties using coupled Hartree-Fock methods

I. Computational schemeFootnote†

Part of this work was performed at the Max-Planck-Institut für Physik und Astrophysik, München.

Knud Thomsen Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
&
Peter Swanstrøm Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
Pages 735-750 | Received 26 Mar 1973, Published online: 23 Aug 2006
 
Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days

Abstract

A review of the coupled Hartree-Fock method for calculation of second-order one-electron properties is given with special reference to force constants and static electric and magnetic properties. A comprehensive analysis of the computational problems is attempted and we present the logic of a computer programme. A number of results obtained for the H2O molecule are reported in part II of this work.

Notes

Part of this work was performed at the Max-Planck-Institut für Physik und Astrophysik, München.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related Research Data

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
Source: Taylor & Francis
Generalization for perturbation-dependent non-orthogonal basis set† This research was partly supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences.
Source: Informa UK Limited
Molecular orbital studies of vibrational frequencies
Source: Wiley

Linking provided by 

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.