Journal ArticleDOI
Effect of electron correlation on theoretical equilibrium geometries
Douglas J. DeFrees,Beverly A. Levi,Steven K. Pollack,Warren J. Hehre,J. Stephen Binkley,John A. Pople +5 more
About:
This article is published in Journal of the American Chemical Society.The article was published on 1979-07-01. It has received 196 citations till now. The article focuses on the topics: Electronic correlation.read more
Citations
More filters
Journal ArticleDOI
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
Michelle Francl,William J. Pietro,Warren J. Hehre,J. Stephen Binkley,Mark S. Gordon,Douglas J. DeFrees,John A. Pople +6 more
TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.
Journal ArticleDOI
Rationale for mixing exact exchange with density functional approximations
TL;DR: In this paper, it was shown that the optimum integer n is approximately the lowest order of the Gorling-Levy perturbation theory which provides a realistic description of the coupling-constant dependence Exc,λ in the range 0≤λ≤1, whence n≊4 for atomization energies of typical molecules.
Journal ArticleDOI
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
TL;DR: The first published version of the Merck molecular force field (MMFF) is MMFF94 as mentioned in this paper, which is based on the OPLS force field and has been applied to condensed-phase processes.
Journal ArticleDOI
The role of databases in support of computational chemistry calculations
TL;DR: It is argued that the ready availability of information pertaining to the applications and theoretical models can substantially increase the likelihood of novice users obtaining the desired accuracy from their calculations while simultaneously making better use of computer resources.
Journal ArticleDOI
The performance of a family of density functional methods
TL;DR: The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed in this article, where equilibrium geometries, dipole moments, harmonic vibrational frequencies, and atomization energies were calculated for a set of 32 small neutral molecules by six different local and gradient-corrected DFT methods, and also by the ab initio methods Hartree-Fock, second order Mo/ller-Plesset, and quadratic configuration interaction with single and double substitutions (QCISD).
Related Papers (5)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more