A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2

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

Configuration interaction calculations on the nitrogen molecule

1974 • 2,810 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 831 citations

A new determinant-based full configuration interaction method

1984 • 576 citations

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

1985 • 489 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

1975 • 277 citations

A new direct CI method for large CI expansions in a small orbital space

1984 • 251 citations

Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water

1981 • 233 citations

Full CI calculations on BH, H2O, NH3, and HF

1983 • 211 citations

The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2

1985 • 118 citations

The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

1985 • 77 citations