Accuracy and limitations of the pseudopotential method

Spectra of diatomic molecules

1950 • 5,975 citations

ESCA applied to free molecules

1969 • 2,132 citations

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

1975 • 885 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

Localization and Delocalization in Quantum Chemistry

1976 • 248 citations

Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion

1972 • 248 citations

A comparison of different contractions for molecular calculations with gaussian-type functions

1968 • 196 citations

New Model Potential for Pseudopotential Calculations

1971 • 168 citations

Fe and Ni AB initio effective potentials for use in molecular calculations

1974 • 149 citations

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

1970 • 126 citations

Valence-electron-only calculations of electronic structure

1973 • 85 citations

Das Kombinierte N�herungsverfahren

1968 • 67 citations

Collisional Quenching of Metastable Hydrogen Atoms

1971 • 61 citations

Accuracy and limitations of the pseudopotential method

1974 • 61 citations

On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

1975 • 60 citations

Gaussian basis sets suitable for accurate valence-shell calculations using the model potential method

1975 • 60 citations

Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States

1972 • 59 citations

Spectroscopic constants and the dipole moment functions for the 1Σ+ ground state of NaLi

1976 • 56 citations

Valence Electron Studies with Gaussian-Based Model Potentials and Gaussian Basis Functions. I. General Discussion and Applications to the Lowest s and p States of Li and Na

1972 • 40 citations

Ab initio calculations on small hydrides including Electron correlation

1970 • 40 citations

A general pseudopotential model for molecules with many valence electrons

1975 • 38 citations

Hartree—Fock potential energy curves, spectroscopic constants, and 1-electron properties for the lowest ∑2g+ and 2Πu states of Li2+

1973 • 36 citations

Laser Excited Fluorescence of CCl2

1971 • 33 citations

Das Kombinierte Näherungsverfahren

1969 • 31 citations

Electron affinities of the alkali atoms. A model-potential calculation

1971 • 29 citations

Valence electron studies with Gaussian-based model potentials and Gaussian basis functions. IV. Application to molecular systems containing first row atoms

1975 • 29 citations

Pseudopotential studies of the water and hydrogen fluoride molecules

1973 • 28 citations

Molecular pseudopotential calculations on transition-metal complexes: Ni(CO)4, Pd(CO)4, and Pt(CO)4

1976 • 25 citations

AB-initio effective potentials derived from many-body green's function theory: Application to Li

1973 • 20 citations

On the use of model potentials with floating type of wavefunctions

1975 • 19 citations

Die Alkalimetallmolek�le nach dem Kombinierten N�herungsverfahren (KN)

1969 • 16 citations

The general form of pseudopotential operators

1971 • 13 citations

Studies of valence and core electron binding energies by a valence–electron molecular orbital theory based on model potentials

1972 • 10 citations

Model potential calculations for HF and HCl

1975 • 10 citations

Capability of pseudopotential methods to simulate all-electron calculations with floating spherical gaussian orbitals

1976 • 7 citations

Calculated Excited Atomic Valence-Electron Energy Values and Oscillator Strengths for Ag Using the Pseudopotential Method

1969 • 6 citations

A valence bond study of TiF³⁺

1973 • 3 citations