Ab initio study on low-lying vibrational states and spectroscopic constants of MgNC (X 2Σ+)

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

Primitive Basis Sets, Engineering, Many-body Quantum Physic +19

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.5K citations

Molecular Calculations, Molecular Computations, Physics +15

Gaussian-Type Functions for Polyatomic Systems. I

Sigeru Huzinaga · The Journal of Chemical Physics · 1965 · 5K citations

Spectral Theory, Engineering, Gaussian-type Orbitals +18

Gaussian-Type Functions for Polyatomic Systems. II

Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics · 1969 · 3.2K citations

Engineering, Generalized Function, Physics +14

A second order multiconfiguration SCF procedure with optimum convergence

Hans‐Joachim Werner, Peter J. Knowles · The Journal of Chemical Physics · 1985 · 3.1K citations

Numerical Analysis, Large-scale Global Optimization, Engineering +17