Sir John Anthony Pople. 31 October 1925 — 15 March 2004

@article{Buckingham2006SirJA,
  title={Sir John Anthony Pople. 31 October 1925 — 15 March 2004},
  author={A. D. Buckingham},
  journal={Biographical Memoirs of Fellows of the Royal Society},
  year={2006},
  pages={299 - 314}
}
  • A. Buckingham
  • Published 1 December 2006
  • Education
  • Biographical Memoirs of Fellows of the Royal Society
John Pople was one of the founders of modern computational chemistry. During his career in Cambridge University, the National Physical Laboratory, Carnegie–Mellon University and Northwestern University he made many major contributions to chemistry. In 1998 the Royal Swedish Academy of Sciences awarded the Nobel prize for chemistry ‘to Walter Kohn for his development of the density–functional theory and to John Pople for his development of computational methods in quantum chemistry’. The award… 
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References

SHOWING 1-10 OF 47 REFERENCES
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.…
Principles for a direct SCF approach to LICAO–MOab‐initio calculations
The principles and structure of an LCAO‐MO ab‐initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and discussed. This approach—termed…
LI. The communal entropy of dense systems
Summary This paper contains an approximate method of calculating the communal entropy of an assembly of monatomic particles. The method of dealing with dense systems may be regarded as an extension…
Two‐electron repulsion integrals over Gaussian s functions
We present an efficient scheme to evaluate the [0] (m) integrals that arise in many ab initio quantum chemical two-electron integral algorithms. The total number of floating-point operations (FLOPS)…
Perspective on "On the correlation problern in atomic and molecular systems. Calculation of wavefunction components in UrseH-type expansion using quantum-field theoretical methods"
This is a personal perspective on the paper of Jiri Cizek that initiated the use of coupled-duster (CC) theory in chemistry. As CC theory is now the method of choice for most highly accurate quantum…
Gaussian-2 theory for molecular energies of first- and second-row compounds
The Gaussian‐2 theoretical procedure (G2 theory), based on ab initio molecular orbital theory, for calculation of molecular energies (atomization energies, ionization potentials, electron affinities,…
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
TLDR
An efficient method is presented for evaluating two‐electron Cartesian Gaussian integrals, and their first derivatives with respect to nuclear coordinates, and it is shown, by floating point operation counts and comparative timings, to be generally superior to existing methods, particularly for basis sets containing d functions.
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
The general expression for the exact forces on the nuclei (negative derivatives of the total energy with respect to the nuclear coordinates) is applied for Hartree-Fock wavefunctions. It is suggested…
The Ground State of the Hydrogen Molecule
The method used by Hylleraas in treating the He atom has been extended to the H2 molecule. The method consists of setting up a wave function as a series in the five variables required, electronic…
Size-consistent Brueckner theory limited to double substitutions
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