Completeness profiles of one-electron basis sets

The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman's basis sets. Keywords: One-electron basis sets.

[1]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[2]  David E. Woon,et al.  Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .

[3]  M. E. Casida,et al.  Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities , 1993 .

[4]  D. Chong.  Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O3, CH3F, and CH3Cl by Local Density Approximation , 1992 .

[5]  T. Dunning,et al.  Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .

[6]  D. Chipman.  Theoretical study of hyperfine coupling constants in ethyl radical , 1991 .

[7]  N. Handy,et al.  Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride , 1990 .

[8]  S. Langhoff,et al.  Theoretical study of polarizabilities and hyperpolarizabilities of Ne, HF, F(-), and OH(-) , 1990 .

[9]  D. Salahub,et al.  New algorithm for the optimization of geometries in local density functional theory , 1990 .

[10]  Cross-entropy minimization for refinement of Gaussian basis sets , 1990 .

[11]  D. Chipman.  Calculation of spin densities in diatomic first‐row hydrides , 1989 .

[12]  H. F. King,et al.  Ab initio calculations of polarizabilities and second hyperpolarizabilities in organic molecules with extended .pi.-electron conjugation , 1989 .

[13]  D. B. Chesnut,et al.  Locally dense basis sets for chemical shift calculations , 1989 .

[14]  D. Chipman.  Gaussian basis sets for calculation of spin densities in first-row atoms , 1989 .

[15]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[16]  V. H. Smith,et al.  More on basis set quality tests , 1987 .

[17]  Peter R. Taylor,et al.  General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .

[18]  David Feller,et al.  Basis Set Selection for Molecular Calculations , 1986 .

[19]  Warren J. Hehre,et al.  AB INITIO Molecular Orbital Theory , 1986 .

[20]  A. Thakkar,et al.  Gaussian vs. Slater representations of d orbitals: An information theoretic appraisal based on both position and momentum space properties , 1985 .

[21]  V. H. Smith,et al.  Basis set quality. II. Information theoretic appraisal of various s- orbitals† , 1983 .

[22]  V. H. Smith,et al.  Momentum space properties of various orbital basis sets used in quantum chemical calculations , 1982 .

[23]  Peter R. Taylor,et al.  The choice of Gaussian basis sets for molecular electronic structure calculations , 1981 .

[24]  D. Chong,et al.  Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O , 1979 .

[25]  B. Tsapline.  Another criterion for gaussian approximations of slater-type orbitals , 1973 .