John Pople

John Pople
Sir John Anthony Pople KBE FRS[1] (31 October

Sir
1925 – 15 March 2004)[1][6] was a British theoretical
John Pople
chemist who was awarded the Nobel Prize in
KBE FRS
Chemistry with Walter Kohn in 1998 for his
development of computational methods in quantum
chemistry.[7][8][9][10]
Early life and education

Pople was born in Burnham-on-Sea, Somerset, and
attended the Bristol Grammar School. He won a
scholarship to Trinity College, Cambridge, in 1943. He
received his Bachelor of Arts degree in 1946. Between
Born John Anthony Pople
1945 and 1947 he worked at the Bristol Aeroplane
31 October 1925
Company. He then returned to the University of
Burnham-on-Sea, Somerset,
Cambridge and was awarded his PhD in mathematics
England
in 1951 on lone pair electrons.[2]
Died 15 March 2004 (aged 78)
Chicago, Illinois, U.S.
Career Alma mater University of Cambridge

Known for Computational methods in
After obtaining his PhD, he was a research fellow at quantum chemistry
Trinity College, Cambridge and then from 1954 a Spouse Joy Bowers
lecturer in the mathematics faculty at Cambridge. In
(m. 1952; died 2002)
1958, he moved to the National Physical Laboratory,
Awards Mayhew Prize (1948)
near London as head of the new basics physics
division. He moved to the United States of America in FRS (1961)[1]
1964, where he lived the rest of his life, though he Irving Langmuir Award (1970)
retained British citizenship. Pople considered himself Davy Medal (1988)
more of a mathematician than a chemist, but Nobel Prize in Chemistry (1998)
theoretical chemists consider him one of the most
Copley Medal (2002)
important of their number.[11] In 1964 he moved to
Carnegie Mellon University in Pittsburgh, Scientific career
Pennsylvania, where he had experienced a sabbatical Fields Theoretical chemistry
Quantum chemistry
Computational chemistry
Institutions Bristol Aeroplane Company
University of Cambridge
in 1961 to 1962. In 1993 he moved to Northwestern Carnegie Mellon University
University in Evanston, Illinois, where he was Trustees Northwestern University
Professor of Chemistry until his death.[12] National Physical Laboratory
Thesis Lone Pair Electrons[2] (1951)
Research Doctoral John Lennard-Jones[2]

advisor
Pople's major scientific contributions were in four Doctoral A. David Buckingham[2]
different areas:[13] students Martin Head-Gordon[3]
Mark S. Gordon[4]
Statistical mechanics of water Krishnan Raghavachari[5]
Pople's early paper on the statistical mechanics of Website nobelprize.org/nobel_prizes
water, according to Michael J. Frisch, "remained the /chemistry/laureates/1998/pople-
standard for many years".[13][14] This was his thesis bio.html (http://nobelprize.org/no
topic for his PhD at Cambridge supervised by John bel_prizes/chemistry/laureates/1
Lennard-Jones.[2][11] 998/pople-bio.html)
Nuclear magnetic resonance

In the early days of nuclear magnetic resonance he studied the underlying theory, and in 1959 he co-
authored the textbook High Resolution Nuclear Magnetic Resonance with W.G. Schneider and H.J.
Bernstein.[13]
Semi-empirical theory
He made major contributions to the theory of approximate molecular orbital (MO) calculations, starting
with one identical to the one developed by Rudolph Pariser and Robert G. Parr on pi electron systems,
and now called the Pariser–Parr–Pople method.[15] Subsequently, he developed the methods of Complete
Neglect of Differential Overlap (CNDO) (in 1965) and Intermediate Neglect of Differential Overlap
(INDO) for approximate MO calculations on three-dimensional molecules, and other developments in
computational chemistry. In 1970 he and David Beveridge coauthored the book Approximate Molecular
Orbital Theory describing these methods.
Ab initio electronic structure theory

Pople pioneered the development of more sophisticated computational methods, called ab initio quantum
chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave
function. While in the early days these calculations were extremely expensive to perform, the advent of
high speed microprocessors has made them much more feasible today. He was instrumental in the
development of one of the most widely used computational chemistry packages, the Gaussian suite of
programs, including coauthorship of the first version, Gaussian 70.[16] One of his most important original
contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a
range of molecules.[13][17] His research group developed the quantum chemistry composite methods such
as Gaussian-1 (G1) and Gaussian-2 (G2). In 1991, Pople stopped working on Gaussian and several years
later he developed (with others) the Q-Chem computational chemistry program.[18] Prof. Pople's
departure from Gaussian, along with the subsequent banning of many prominent scientists, including
himself, from using the software gave rise to considerable controversy among the quantum chemistry
community.[19]
The Gaussian molecular orbital methods were described in the 1986 book Ab initio molecular orbital
theory by Warren Hehre, Leo Radom, Paul v.R. Schleyer and Pople.[20]
Awards and honours

Pople received the Nobel Prize in Chemistry in 1998.[21] He was elected a Fellow of the Royal Society
(FRS) in 1961.[1] He was made a Knight Commander (KBE) of the Order of the British Empire in 2003.
He was a founding member of the International Academy of Quantum Molecular Science.
An IT room and a scholarship are named after him at Bristol Grammar School, as is a supercomputer at
the Pittsburgh Supercomputing Center.
Personal life
Pople married Joy Bowers in 1952 and was married until her death from cancer in 2002. Pople died of
liver cancer in Chicago in 2004. He was survived by his daughter Hilary, and sons Adrian, Mark and
Andrew.[22] In accordance with his wishes, Pople's Nobel Medal was given to Carnegie Mellon
University by his family on 5 October 2009.
See also
Pople diagram
Pople notation
STO-nG basis sets
Unrestricted Hartree–Fock
NDDO
References
1. Buckingham, A. D. (2006). "Sir John Anthony Pople. 31 October 1925 -- 15 March 2004:
Elected FRS 1961". Biographical Memoirs of Fellows of the Royal Society. 52: 299–314.
doi:10.1098/rsbm.2006.0021 (https://doi.org/10.1098%2Frsbm.2006.0021).
S2CID 68810170 (https://api.semanticscholar.org/CorpusID:68810170).
2. John Pople (https://mathgenealogy.org/id.php?id=154234) at the Mathematics Genealogy
Project
3. Martin Head-Gordon IAQMS page (http://www.iaqms.org/members/headgordon.php)
4. "Mark Gordon Conference" (https://www.chem.uzh.ch/static/events/GordonSymposium/M_G
ordon.html).
5. Krishnan Raghavachari page (https://www.chem.indiana.edu/faculty/krishnan-raghavachari/)
6. Gordon, M. S.; Kim, H. J.; Ratner, M. A. (2005). "John Anthony Pople" (https://doi.org/10.106
3%2F1.1955494). Physics Today. 58 (4): 79–80. Bibcode:2005PhT....58d..79G (https://ui.ad
sabs.harvard.edu/abs/2005PhT....58d..79G). doi:10.1063/1.1955494 (https://doi.org/10.106
3%2F1.1955494).
7. O'Connor, John J.; Robertson, Edmund F., "John Pople" (https://mathshistory.st-andrews.ac.
uk/Biographies/Pople.html), MacTutor History of Mathematics Archive, University of St
Andrews
8. John Pople (https://www.nobelprize.org/laureate/291) on Nobelprize.org
9. "Pople's early photo (1950s)" (https://web.archive.org/web/20080926091720/http://www.qua
ntum-chemistry-history.com/Pople1.htm). Archived from the original (http://www.quantum-ch
emistry-history.com/Pople1.htm) on 26 September 2008. Retrieved 18 March 2004.
10. John Pople Oral history (pdf) (http://www.cwhonors.org/archives/histories/POPLE.pdf)
Archived (https://web.archive.org/web/20081218000552/http://www.cwhonors.org/archives/h
istories/POPLE.pdf) 18 December 2008 at the Wayback Machine
11. Wright, Pearce (19 March 2004). "Obituary Sir John Pople" (https://www.theguardian.com/o
bituaries/story/0,3604,1172894,00.html). The Guardian.
12. John Pople Chronology at Gaussian. (http://www.gaussian.com/g_people/pople.htm#more)
Archived (https://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/
pople.htm) 24 July 2010 at the Wayback Machine
13. Frisch, Michael J. (17 March 2004). "Reflections on John Pople's Career and Legacy" (http
s://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/pople.htm).
Archived from the original (http://www.gaussian.com/g_people/pople.htm) on 24 July 2010.
14. Pople, J. A. (1951). "Molecular Association in Liquids: II. A Theory of the Structure of Water".
Proceedings of the Royal Society A. 205 (1081): 163–178. Bibcode:1951RSPSA.205..163P
(https://ui.adsabs.harvard.edu/abs/1951RSPSA.205..163P). doi:10.1098/rspa.1951.0024 (ht
tps://doi.org/10.1098%2Frspa.1951.0024). S2CID 97458304 (https://api.semanticscholar.or
g/CorpusID:97458304).
15. Steinborn, E. Otto; Homeier, Herbert H. H. (1990). "Möbius-Type quadrature of electron
repulsion integrals with B functions" (https://onlinelibrary.wiley.com/doi/10.1002/qua.560382
435). International Journal of Quantum Chemistry. 38: 349–371.
doi:10.1002/qua.560382435 (https://doi.org/10.1002%2Fqua.560382435).
16. Gaussian's page on John Pople (http://www.gaussian.com/g_people/pople.htm) Archived (ht
tps://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/pople.htm)
24 July 2010 at the Wayback Machine
17. Pople, J. A. (1973). D. W. Smith (ed.). "Theoretical Models for Chemistry". Proceedings of
the Summer Research Conference on Theoretical Chemistry, Energy Structure and
Reactivity. New York: John Wiley & Sons.
18. Pople's Q-Chem page (http://www.q-chem.com/people/pople.html)
19. Giles, Jim (2004). "Software company bans competitive users" (https://doi.org/10.1038%2F4
29231a). Nature. 429 (6989): 231. Bibcode:2004Natur.429..231G (https://ui.adsabs.harvard.
edu/abs/2004Natur.429..231G). doi:10.1038/429231a (https://doi.org/10.1038%2F429231a).
ISSN 0028-0836 (https://search.worldcat.org/issn/0028-0836). PMID 15152213 (https://pub
med.ncbi.nlm.nih.gov/15152213).
20. "AB INITIO Molecular Orbital Theory" (http://eu.wiley.com/WileyCDA/WileyTitle/productCd-0
471812412.html). Wiley. Retrieved 8 October 2015.
21. Official homepage of the Nobel Prize in Chemistry in 1998 (http://www.nobel.se/chemistry/la
ureates/1998/index.html)
22. Notable Biographies (http://www.notablebiographies.com/newsmakers2/2005-La-Pr/Pople-J
ohn.html)
External links
Mangravite, Andrew (2007). "Finding Aid to the Papers of Sir John A. Pople, 1930–2004
(bulk 1965–2000)" (http://othmerlib.sciencehistory.org/record=b1050222~S6). Science
History Institute. "Click link to 'Sir John A. Pople finding aid' on landing page to go to full
document."
Sir John Pople, Gaussian Code, and Complex Chemical Reactions (https://www.osti.gov/ac
complishments/pople.html), from the Office of Scientific and Technical Information, United
States Department of Energy
John Pople (https://www.nobelprize.org/laureate/291) on Nobelprize.org including the Nobel
Lecture, 8 December 1998 Quantum Chemical Models
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John Pople

Sir John Anthony Pople KBE FRS[1] (31 October

Early life and education

Career Alma mater University of Cambridge

Research Doctoral John Lennard-Jones[2]

Nuclear magnetic resonance

Ab initio electronic structure theory

Awards and honours

Retrieved from "https://en.wikipedia.org/w/index.php?title=John_Pople&oldid=1247707020"

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