Highly correlated systems. Excitation energies of first row transition metals Sc–Cu

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

Gaussian-1 theory: A general procedure for prediction of molecular energies

1989 • 1,465 citations

Approximate fourth‐order perturbation theory of the electron correlation energy

1978 • 1,337 citations

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

1980 • 1,192 citations

A modified coupled pair functional approach

1986 • 333 citations

Comparison of high-order many-body perturbation theory and configuration interaction for H2O

1977 • 256 citations

Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals

1981 • 212 citations

Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations

1983 • 191 citations

Theoretical dipole moments for the first-row transition metal hydrides

1986 • 173 citations

Valence correlation in the s2d n, s d n+1, and d n+2 states of the first-row transition metal atoms

1981 • 115 citations

The analytic evaluation of energy first derivatives for two-configuration self-consistent-field configuration interaction (TCSCF-CI) wave functions. Application to ozone and ethylene

1987 • 114 citations

The potential energy curve for the X1Σg+ state of Mg2 calculated with many-body perturbation theory

1978 • 111 citations

On correlation in the first row transition metal atoms

1982 • 109 citations

A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules

1980 • 107 citations

Highly correlated single‐reference studies of the O₃ potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone

1989 • 100 citations

On the orbital description of the 4s3d n+1 states of the transition metal atoms

1980 • 78 citations

The atomic states of nickel

1988 • 67 citations

On correlation treatments of the nickel atom

1985 • 36 citations

Electron correlation in the nickel atom

1980 • 36 citations

Theoretical study of the bonding in CuH and Cu2

1985 • 35 citations

The importance of diffuse f functions for transition metals

1986 • 34 citations

On the 3d 64s2 (5D)−3d 74s1 (5F) separation in Fe

1987 • 29 citations

Perturbation calculation of atomic correlation energies for the first transition period

1979 • 26 citations

Theoretical investigation of the low-lying electronic states of Cu, Zn, and their ions

1985 • 19 citations

Coupled cluster and MBPT study of nickel states

1985 • 16 citations

Comment on MBPT/CC nickel calculations

1986 • 8 citations

Comment on coupled cluster and MBPT study of nickel states

1986 • 6 citations