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Floating s- and p-type Gaussian Orbitals

Brailsford, David F.; Hall, G. G.; Hemming, N.; Martin, D.

Authors

David F. Brailsford

G. G. Hall

N. Hemming

D. Martin



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.

Citation

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

Journal Article Type Article
Publication Date Oct 1, 1975
Deposit Date Nov 24, 2005
Publicly Available Date Oct 9, 2007
Journal Chemical Physics Letters
Print ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 35
Issue 4
Keywords SCF, Frost Model, floating gaussian orbitals, p-type gaussians
Public URL http://eprints.nottingham.ac.uk/id/eprint/324
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf
Additional Information Re-built final draft of paper published in Chem. Phys. Letters (1975)

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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