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John A. Pople

Carnegie Mellon University
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Top Publications

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
The Journal of Chemical Physics198017,227 citations
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
The Journal of Chemical Physics197215,556 citations
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
The Journal of Chemical Physics197110,397 citations
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
The Journal of Chemical Physics19848,409 citations
A fifth-order perturbation comparison of electron correlation theories
Chemical Physics Letters19898,397 citations
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
The Journal of Chemical Physics19828,098 citations
Quadratic configuration interaction. A general technique for determining electron correlation energies
The Journal of Chemical Physics19874,521 citationsFirst authorCorresponding
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
The Journal of Chemical Physics19694,171 citations
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
Journal of the American Chemical Society19803,850 citations
Gaussian-2 theory for molecular energies of first- and second-row compounds
The Journal of Chemical Physics19913,430 citations
MP2 energy evaluation by direct methods
Chemical Physics Letters19882,777 citations
Toward a systematic molecular orbital theory for excited states
The Journal of Physical Chemistry19922,376 citations
Accuracy of AH<sub><i>n</i></sub>equilibrium geometries by single determinant molecular orbital theory
Molecular Physics19742,254 citations
6‐31G* basis set for third‐row atoms
Journal of Computational Chemistry20012,210 citations
A direct MP2 gradient method
Chemical Physics Letters19901,833 citations
<i>High-resolution Nuclear Magnetic Resonance</i>
Physics Today19601,624 citationsFirst authorCorresponding
Semi-direct algorithms for the MP2 energy and gradient
Chemical Physics Letters19901,319 citations
The effect of d-functions on molecular orbital energies for hydrocarbons
Chemical Physics Letters19721,078 citations
The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets
Chemical Physics Letters1992982 citationsCorresponding
Molecular orbital theory of nuclear spin coupling constants
Molecular Physics1964562 citationsFirst authorCorresponding