Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist.
He was born Isaiah Kruk on July 29, 1925 in Kutno, Poland but his family moved to what would become Israel in 1929 . After undergraduate degrees in chemistry (1950) and chemical engineering (1951) from the Technion in Haifa, he started a Ph.D. in experimental physical chemistry, but shortly after traveled to Cambridge University on a British Council Scholarship and completed his Ph.D. (1957) under the aegis of pioneering computational chemist S. Francis Boys.
Following postdoctoral work with Joseph O. Hirschfelder, a stint as a temporary assistant professor at Brandeis University, and further postdoctoral research with Martin Karplus, he became a professor at his alma mater in 1962. In 1967 he moved to a senior research position at Battelle Memorial Institute in Columbus, Ohio, United States. In 1968 he also became a part-time faculty member at the Department of Chemistry at Ohio State University and moved there full-time in 1981. In 1994 he retired from this position and continued part-time as an Emeritus Professor. Until his death he was also an Adjunct Professor in the Department of Chemistry at the University of Illinois at Urbana-Champaign, USA.
Shavitt's landmark achievements include being responsible for two of the first applications of the then newly available computer to chemistry; developing the Gaussian transform method for calculating multicenter integrals of Slater-type orbitals; coining the concept of contracted Gaussian-type orbitals; the GUGA (Graphical Unitary Group Approach) to fast configuration interaction calculations; and major contributions to coupled cluster theory.
An International Conference, entitled Molecular Quantum Mechanics: Methods and Applications" was held in memory of S. Francis Boys and in honor of Isaiah Shavitt in September, 1995 at St Catharine's College, Cambridge, and the proceedings published as a special issue of the Journal of Physical Chemistry.
He was a member of the International Academy of Quantum Molecular Science.
- Kaldor, Uzi; Pitzer, Russell M. (1996). "Isaiah Shavitt". Journal of Physical Chemistry. 100 (15): 6017–6022. doi:10.1021/jp9634666.
- Shavitt, I.; Karplus, M. (1965). "Gaussian-Transform method for molecular integrals. I. Formulation for energy integrals". J. Chem. Phys. 43: 398. doi:10.1063/1.1696757.
- Journal of Physical Chemistry, 1996, 100 (15), http://pubs.acs.org/toc/jpchax/100/15
See also Zimmerman, S. C.; Pitzer, R. M. (2014). "Isaiah Shavitt: Computational chemistry pioneer". Theoretical Chemistry Accounts. 133: 1488. doi:10.1007/s00214-014-1488-3. I.Shavitt in methods of computational Physics vol.2 Academic(1963)
- The Gaussian Function (1963)
- The Method of Configuration Interaction (1977)
- The Graphical Unitary Group Approach (1981)
- Supercomputers and Chemistry (1981)
- The Unitary Group (1983)
- The Treatment of Electron Correlations (1984)
- Unitary Group Approach (1988)
- I. Shavitt and R. J. Bartlett, "Many-Body Methods in Chemistry and Physics" (Cambridge University Press, 2009), ISBN 978-0521818322 https://www.amazon.com/Many-Body-Methods-Chemistry-Physics-Coupled-Cluster/dp/052181832X/