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The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrational frequencies, andExpand
Kohn—Sham density-functional theory within a finite basis set
Abstract The Kohn—Sham self-consistent equations, using a finite orbital basis expansion, are formulated for exchange-correlation functionals which depend on local densities and their gradients. ItExpand
The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets
Abstract The performance of a recently introduced hybrid of density functional theory and Hartree—Fock theory, the B—LYP/HF procedure, has been examined with a variety of basis sets. We have foundExpand
Q-Chem 2.0: a high-performance ab initio electronic structure program package
TLDR
This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. Expand
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
TLDR
This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. Expand
A standard grid for density functional calculations
Abstract An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SG-1 is recommended as a standardExpand
THE CONTINUOUS FAST MULTIPOLE METHOD
We introduce the continuous fast multipole method (CFMM), a generalization of the fast multipole method for calculating Coulomb interaction of point charges. The CFMM calculates Coulomb interactionsExpand
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
Abstract Twenty-four different local and gradient-corrected density functional methods were used in a study of the reaction H+H2→H2+H. Barrier heights were calculated with a large basis set. TheExpand
Two‐electron repulsion integrals over Gaussian s functions
We present an efficient scheme to evaluate the [0] (m) integrals that arise in many ab initio quantum chemical two-electron integral algorithms. The total number of floating-point operations (FLOPS)Expand
Isomers of C20. Dramatic effect of gradient corrections in density functional theory
Abstract Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage (fullerche-like) isomers of C20. InExpand
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