Electric properties of diatomic molecules: A comparison of finite basis set and finite difference Hartree-Fock calculations

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II

Article type: Research Article

Authors: Kobus, J.^{a; *} | Moncrieff, D.^b | Wilson, S.^c

Affiliations: [a] Instytut Fizyki, Uniwersytet Mikołaja Kopernika, ul. Grudziądzka 5/7, 87-100 Toruń, Poland | [b] School of Computational Science & Information Technology, Florida State University, Tallahassee, FL 32306, USA | [c] Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK

Correspondence: [*] Corresponding author. E-mail: [email protected],

Abstract: Recent work comparing the accuracy with which the electric properties of diatomic molecules can be obtained in the Hartree-Fock model from finite basis set (the algebraic approximation) and finite difference techniques is reviewed. The electric moments μ, Θ, Ω and Φ are considered together with the electric dipole polarizability αzz and hyperpolarizability βzzz. By comparing results obtained within the finite basis set approximation with those given by using finite difference techniques, accurate estimates of the basis set truncation errors corresponding to different electric properties of diatomic molecules can be gained. Accurate Hartree-Fock calculations of these electric properties are an essential prerequisite of precision correlation studies.

Keywords: Hartree-fock, algebraic approximation, even-tempered basis set, basis set truncation error, finite difference, multipole moment, polarizability, hyperpolarizability

DOI: 10.3233/JCM-2004-4407

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 4, pp. 611-640, 2004