Samuel F. Boys


Born 20 December 1911 in Pudsey, Yorkshire, England. Died 16 October 1972 in Cambridge, England. Reader in Theoretical Chemistry, University of Cambridge.

Fellow of the Royal Society of London, 1972.

Author of:

36 scientific papers.

Important Contributions:

His contributions to Quantum Molecular Science are all fundamental. He introduced Gaussian functions for molecular wavefunction calculations (1950), in particular showing the evaluation of 4-centre integrals. He favoured Configuration Interaction, and evaluated the necessary matrix elements. He predicted the future for computational chemistry (Nature, 1956). He calculated the ground state of CH2 to be a triplet (129°), followed by the (almost linear) singlet, 0.04 au higher. (1960). Both predictions were later confirmed. He introduced localised (oscillator) orbitals for formaldehyde (1960). The transcorrelated wavefunction approach was introduced in 1968. In 1970 he introduced the counterpoise method for the basis set superposition error in the calculation of small interaction energies.

For a full appreciation, see the Royal Society biographical memoir, by C. A. Coulson.

An obituary can be found at