John A. Pople

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In t...

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

Least-squares representations of Slater-type atomic orbitals as a sum of Gaussian-type orbitals are presented. These have the special feature that common Gaussian exponents are ...

Self-Consistent Orbitals for Radicals

Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row Molecules

Least-squares representations of the 3s and 3p Slater-type atomic orbitals by a small number of Gaussian functions are presented. The use of these Gaussian representations in se...

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments

ADVERTISEMENT RETURN TO ISSUEPREVarticleNEXTMolecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole momentsJ. A. Pople and M...

Self-Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals

Minimal basis atomic orbitals expressed as sums of N Gaussian functions are presented for hydrogen and for the first row atoms boron to fluorine. The expansion coefficients and ...

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

A set of 146 well-established ionization potentials and electron affinities is presented. This set, referred to as the G2 ion test set, includes the 63 atoms and molecules whose...

The influence of polarization functions on molecular orbital hydrogenation energies

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...

Self-consistent molecular orbital methods. XV. Extended Gaussian-type basis sets for lithium, beryllium, and boron

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Self-consistent molecular orbital methods. XIX. Split-valence Gaussian-type basis sets for beryllium

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Self-Consistent Molecular Orbital Methods. XIII. An Extended Gaussian-Type Basis for Boron

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Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bonding

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium ...

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

The 6-31G* and 6-31G** basis sets previously introduced for first-row atoms have been extended through the second-row of the periodic table. Equilibrium geometries for one-heavy...

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets

A modification of G3 theory incorporating three changes is presented. The three new features include: (1) B3LYP/6-31G(2df,p) geometry; (2) B3LYP/6-31G(2df,p) zero-point energy; ...

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-ro...

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization funct...

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSelf-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elementsJ. Stephen Binkley, John A. Pople...

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

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Møller–Plesset theory for atomic ground state energies

Abstract Mø–Plesset theory, in which electron correlation energy is calculated by perturbation techniques, is used in second order to calculate energies of the ground states of ...

Ab initio computation of the enthalpies of some gas-phase hydration reactions

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio computation of the enthalpies of some gas-phase hydration reactionsJanet E. Del Bene, Howard D. Mettee, Michael J. Frisch, ...

Additions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium Geometries

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAdditions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium GeometriesDouglas DeFrees, Beverly Levi, Steven...

A fifth-order perturbation comparison of electron correlation theories

Theoretical models incorporating electron correlation

Some methods of describing electron correlation are compared from the point of view of requirements for theoretical chemical models. The perturbation approach originally introdu...

Approximate fourth‐order perturbation theory of the electron correlation energy

Abstract An approximate fourth‐order expression for the electron correlation energy in the Møller–Plesset perturbation scheme is proposed. It takes into account all the contribu...

A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules

Quadratic configuration interaction. A general technique for determining electron correlation energies

A general procedure is introduced for calculation of the electron correlation energy, starting from a single Hartree–Fock determinant. The normal equations of (linear) configura...

Electron correlation theories and their application to the study of simple reaction potential surfaces

Abstract This paper serves two purposes. The first is to describe an implementation of the coupled cluster theory with double substitutions ( CCD ) previously developed by Cizek...

Effect of electron correlation on theoretical equilibrium geometries

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEffect of electron correlation on theoretical equilibrium geometriesDouglas J. DeFrees, Beverly A. Levi, Steven K. Pollack, Warren J....

Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets

Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containi...

Accuracy of AH_<i>n</i>equilibrium geometries by single determinant molecular orbital theory

A simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions (6–31G*) is used to predict equilibrium geometries for t...

The effect of d-functions on molecular orbital energies for hydrocarbons

Molecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation potential functions in saturated molecules

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation pote...

Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slat...

Molecular orbital methods in organic chemistry

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular orbital methods in organic chemistryJohn A. PopleCite this: Acc. Chem. Res. 1970, 3, 7, 217–223Publication Date (Print):Jul...

Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy

The effects of para substituents (OH, F, Me, CHO, CN, and NO2) on the barrier to rotation about the C–O bond in phenol as determined by ab initio molecular orbital calculations ...