Floating s- and p-type Gaussian Orbitals

Brailsford, D. F. and Hall, G. G. and Hemming, N. and Martin, D. (1975) Floating s- and p-type Gaussian Orbitals. Chemical Physics Letters, 35 (4). pp. 437-440.

[img] PDF - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (28kB)

Abstract

The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include molecules such as F2 with multiple lone pairs and C2H2 with multiple bonds. A feature of the results is the excellent correlation between the orbital energies and those of a double zeta calculation reported by Snyder and Basch.

Item Type: Article
Additional Information: Re-built final draft of paper published in Chem. Phys. Letters (1975)
Uncontrolled Keywords: SCF, Frost Model, floating gaussian orbitals, p-type gaussians
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Computer Science
University of Nottingham UK Campus > Faculty of Science > School of Mathematical Sciences
University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Depositing User: Brailsford, Prof David
Date Deposited: 24 Nov 2005
Last Modified: 26 Aug 2014 17:05
URI: http://eprints.nottingham.ac.uk/id/eprint/324

Actions (Archive Staff Only)

Edit View Edit View