Publications
12 shownMolecular 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...
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...
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 ...
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...
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...
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...
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Researcher Info
- h-index
- 12
- Publications
- 12
- Citations
- 41,670
- Institution
- Carnegie Mellon University
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