Skip to main content

Research Repository

Advanced Search

All Outputs (4)

Fast assembly of fock matrices utilising symmetry properties of the basis set (1973)
Journal Article
Brailsford, D. F., & Hylton, J. (1973). Fast assembly of fock matrices utilising symmetry properties of the basis set. Chemical Physics Letters, 18(4),

A method of assembling the elements of the Fock matrix is described which is a modification of that due to Dacre. Lists of symmetry equivalent one-electron integrals are used as pointers to abbreviate the process of collecting two-electron integrals... Read More about Fast assembly of fock matrices utilising symmetry properties of the basis set.

The OPIT system II: job control and scheduling for large applications programs (1973)
Journal Article
Brailsford, D. F., & Prentice, J. A. (1973). The OPIT system II: job control and scheduling for large applications programs. Computer Physics Communications, 5(2), https://doi.org/10.1016/0010-4655%2873%2990029-5

A strategy is described for a controlling algorithm (‘the job’) to schedule and supply many data sets (‘problems’) to a large, long-running applications program. The algorithm also controls very closely the run time environment of each problem and pr... Read More about The OPIT system II: job control and scheduling for large applications programs.

The OPIT system part I. (1973)
Journal Article
Packer, J. C., & Brailsford, D. F. (1973). The OPIT system part I. Computer Physics Communications, 5,

The OPIT program is briefly described. OPIT is a basis-set-optimising, self-consistent field, molecular orbital program for calculating properties of closed-shell ground states of atoms and molecules. A file handling technique is then put forward whi... Read More about The OPIT system part I..