Isaiah Shavitt was a Polish-born Israeli and American

theoretical chemist Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface ...

. He was born Isaiah Kruk on July 29, 1925 in

Kutno Kutno is a city located in central Poland with 42,704 inhabitants (2021) and an area of . Situated in the Łódź Voivodeship since 1999, previously it was part of Płock Voivodeship (1975–1998) and it is now the capital of Kutno County. Dur ...

Poland Poland, officially the Republic of Poland, is a country in Central Europe. It is divided into 16 administrative provinces called voivodeships, covering an area of . Poland has a population of over 38 million and is the fifth-most populous ...

but his family moved to what would become

Israel Israel (; he, יִשְׂרָאֵל, ; ar, إِسْرَائِيل, ), officially the State of Israel ( he, מְדִינַת יִשְׂרָאֵל, label=none, translit=Medīnat Yīsrāʾēl; ), is a country in Western Asia. It is situated ...

in 1929. After undergraduate degrees in

chemistry Chemistry is the science, scientific study of the properties and behavior of matter. It is a natural science that covers the Chemical element, elements that make up matter to the chemical compound, compounds made of atoms, molecules and ions ...

(1950) and

chemical engineering Chemical engineering is an engineering field which deals with the study of operation and design of chemical plants as well as methods of improving production. Chemical engineers develop economical commercial processes to convert raw materials int ...

(1951) from the Technion in

Haifa Haifa ( he, חֵיפָה ' ; ar, حَيْفَا ') is the third-largest city in Israel—after Jerusalem and Tel Aviv—with a population of in . The city of Haifa forms part of the Haifa metropolitan area, the third-most populous metropol ...

, he started a Ph.D. in experimental physical chemistry, but shortly after traveled to

Cambridge University , mottoeng = Literal: From here, light and sacred draughts. Non literal: From this place, we gain enlightenment and precious knowledge. , established = , other_name = The Chancellor, Masters and Schola ...

on a British Council Scholarship and completed his Ph.D. (1957) under the aegis of pioneering computational chemist

S. Francis Boys Samuel Francis (Frank) Boys (20 December 1911 – 16 October 1972) was a British theoretical chemist. Education Boys was born in Pudsey, Yorkshire, England. He was educated at the Grammar School in Pudsey and then at Imperial College London. ...

. Following postdoctoral work with

Joseph O. Hirschfelder Joseph Oakland Hirschfelder (May 27, 1911 – March 30, 1990) was an American physicist who participated in the Manhattan Project and in the creation of the nuclear bomb.

, a stint as a temporary assistant professor at

Brandeis University , mottoeng = "Truth even unto its innermost parts" , established = , type = Private research university , accreditation = NECHE , president = Ronald D. Liebowitz , pro ...

, and further postdoctoral research with

Martin Karplus Martin Karplus (born March 15, 1930) is an Austrian and American theoretical chemist. He is the Director of the Biophysical Chemistry Laboratory, a joint laboratory between the French National Center for Scientific Research and the University of St ...

, he became a professor at his alma mater in 1962. In 1967 he moved to a senior research position at

Battelle Memorial Institute Battelle Memorial Institute (more widely known as simply Battelle) is a private nonprofit applied science and technology development company headquartered in Columbus, Ohio. Battelle is a charitable trust organized as a nonprofit corporation u ...

Columbus Columbus is a Latinized version of the Italian surname "''Colombo''". It most commonly refers to: * Christopher Columbus (1451-1506), the Italian explorer * Columbus, Ohio, capital of the U.S. state of Ohio Columbus may also refer to: Places ...

Ohio Ohio () is a state in the Midwestern region of the United States. Of the fifty U.S. states, it is the 34th-largest by area, and with a population of nearly 11.8 million, is the seventh-most populous and tenth-most densely populated. The sta ...

United States The United States of America (U.S.A. or USA), commonly known as the United States (U.S. or US) or America, is a country primarily located in North America. It consists of 50 states, a federal district, five major unincorporated territorie ...

. In 1968 he also became a part-time faculty member at the Department of Chemistry at

Ohio State University The Ohio State University, commonly called Ohio State or OSU, is a public land-grant research university in Columbus, Ohio. A member of the University System of Ohio, it has been ranked by major institutional rankings among the best publ ...

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 The University of Illinois Urbana-Champaign (U of I, Illinois, University of Illinois, or UIUC) is a public land-grant research university in Illinois in the twin cities of Champaign and Urbana. It is the flagship institution of the Univ ...

, US. 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 orbital Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay ...

s; coining the concept of contracted

Gaussian-type orbital In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and nume ...

s; the GUGA (Graphical Unitary Group Approach) to fast

configuration interaction Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematical ...

calculations; and major contributions to

coupled cluster Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in ...

theory. He is one of the founding authors of the

COLUMBUS Columbus is a Latinized version of the Italian surname "''Colombo''". It most commonly refers to: * Christopher Columbus (1451-1506), the Italian explorer * Columbus, Ohio, capital of the U.S. state of Ohio Columbus may also refer to: Places ...

suite of

ab initio ''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning"). Etymology Circa 1600, from Latin, literally "from the beginning", from ab ...

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

programs. An International Conference, entitled Molecular Quantum Mechanics: Methods and Applications" was held in memory of

and in honor of Isaiah Shavitt in September, 1995 at

St Catharine's College, Cambridge St Catharine's College is a constituent college of the University of Cambridge. Founded in 1473 as Katharine Hall, it adopted its current name in 1860. The college is nicknamed "Catz". The college is located in the historic city-centre of Camb ...

, and the proceedings published as a special issueJournal of Physical Chemistry, 1996, 100 (15), http://pubs.acs.org/toc/jpchax/100/15 of the

Journal of Physical Chemistry ''The Journal of Physical Chemistry A'' is a scientific journal which reports research on the chemistry of molecules - including their dynamics, spectroscopy, kinetics, structure, bonding, and quantum chemistry. It is published weekly by the Amer ...

. He was a member of the

International Academy of Quantum Molecular Science The International Academy of Quantum Molecular Science (IAQMS) is an international scientific learned society covering all applications of quantum theory to chemistry and chemical physics. It was created in Menton in 1967. The founding members wer ...

. Shavitt died at the age of 87 on Dec. 8, 2012 at

Carle Foundation Hospital Carle Foundation Hospital is a 433-bed regional care hospital in Urbana, Illinois, United States, that has achieved Magnet Recognition Program, Magnet designation. It is owned by the not-for-profit (NFPO) Carle Foundation, which also consists of ...

, Urbana.

References

See also I.Shavitt in methods of computational Physics vol.2 Academic(1963)

Publications

*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), https://www.amazon.com/Many-Body-Methods-Chemistry-Physics-Coupled-Cluster/dp/052181832X/

External links

A biography
by Uzi Kaldor and

Russell M. Pitzer Russell Mosher Pitzer (born May 10, 1938) is an American theoretical chemist and educator. He was born in Berkeley, California and attended public schools in this and the Washington, D.C. area. He received his B.S. in chemistry in 1959 from the ...

.
His International Academy of Quantum Molecular Science web page
{{DEFAULTSORT:Shavitt, Isaiah 1925 births 2012 deaths Members of the International Academy of Quantum Molecular Science American chemists Theoretical chemists Ohio State University faculty Polish emigrants to Mandatory Palestine People from Kutno Technion – Israel Institute of Technology alumni Alumni of the University of Cambridge Academic staff of Technion – Israel Institute of Technology University of Illinois Urbana-Champaign faculty Israeli expatriates in the United Kingdom Israeli emigrants to the United States Fellows of the American Physical Society