Outputs (2)

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), https://doi.org/10.1016/0009-2614%2875%2985638-7

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)
Presentation / Conference Contribution
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.