Skip to main content

Research Repository

See what's under the surface


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

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 mo... Read More about Floating s- and p-type Gaussian Orbitals.

Approximate ab initio calculations and the method of molecular fragments (1975)
Conference Proceeding
Brailsford, D. F. (1975). Approximate ab initio calculations and the method of molecular fragments. In V. R. Saunders, & J. Brown (Eds.),

A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set... Read More about Approximate ab initio calculations and the method of molecular fragments.

Development of a Real Time System in Algol 68. (1975)
Conference Proceeding
Mander, K. C., & Brailsford, D. F. (1975). Development of a Real Time System in Algol 68. In C. C. Charlton, & P. H. Leng (Eds.),

For various reasons, many Algol 68 compilers do not directly implement the parallel processing operations defined in the Revised Algol 68 Report. It is still possible however, to perform parallel processing, multitasking and simulation provided that... Read More about Development of a Real Time System in Algol 68..