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.

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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:Faculty of Science > School of Computer Science
Faculty of Science > School of Chemistry > Department of Physical Chemistry
Faculty of Science > School of Mathematical Sciences
ID Code:324
Deposited By:Brailsford, David
Deposited On:24 Nov 2005
Last Modified:22 Jun 2011 08:30

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