Gaussian basis sets for calculation of spin densities in first-row atoms

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

<scp>MCSCF</scp> optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem

1979 • 308 citations

Hyperfine structure in ground multiplets of ¹⁷ O and ¹⁹ F

1965 • 187 citations

Developments in atomic structure calculations

1975 • 166 citations

Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F

1969 • 137 citations

Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene

1979 • 134 citations

Atomic Hyperfine Structure. I. Polarization Wave Functions for the Ground States of B, C, N, O, and F

1968 • 111 citations

B atoms, B2 and H2BO molecules: ESR and optical spectra at 4 °K

1976 • 107 citations

Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions

1970 • 96 citations

A multireference CI determination of the isotropic hyperfine constants for first row atoms B–F

1988 • 95 citations

Cluster expansion of the wavefunction. Pseudo-orbital theory based on the SAC expansion and its application to the spin density of open-shell systems

1978 • 80 citations

Diagonal and Off-Diagonal Hyperfine Structure in the Ground Multiplets of Boron and Aluminum by the Atomic Beam Method; Magnetic Dipole Radial Parameters

1972 • 70 citations

Core Polarization and Hyperfine Structure of the B, C, N, O, and F Atoms

1969 • 69 citations

Calculation of Fermi Contact Hyperfine Splitting for Small Atoms and Molecules

1969 • 66 citations

Hyperfine Structure of Atomic Nitrogen

1962 • 60 citations

Theoretical study of the nitrogen atom hyperfine coupling constant

1988 • 46 citations

Spin densities of first-row atoms calculated from polarization wave functions with accurate numerical methods

1989 • 35 citations

Implementing the SAAP Formalism. I. Serber-Type Spin Eigenfunctions by Direct Diagonalization

1972 • 33 citations

B,C,N,OとF原子の閉殻分極と超微細構造

1969 • 27 citations

Isotropic coupling constants for the atoms boron-fluorine from correlated calculations based on spin-unrestricted wave functions

1989 • 20 citations

Correlation Effects on Hyperfine-Structure Expectation Values for Atoms with Open<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>2</mml:mn><mml:mi>p</mml:mi></mml:math>Subshells

1972 • 17 citations

An examination of UHF methods for atoms in the first three rows

1978 • 13 citations