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...