Analytic second derivatives for Renner–Teller potential energy surfaces. Examples of the five distinct cases

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 Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

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

1977 • 1,971 citations

Molecular Spectroscopy: Modern Research

1985 • 1,751 citations

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

Zur Theorie der Wechselwirkung zwischen Elektronen- und Kernbewegung bei dreiatomigen, stabf�rmigen Molek�len

1934 • 611 citations

The electronic absorption spectra of NH₂and ND₂

1959 • 377 citations

The spectrum and structure of singlet CH ₂

1966 • 278 citations

Singlet and triplet energy surfaces of NiH2

1983 • 269 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

Theory of the Renner effect in the NH₂radical

1958 • 209 citations

On the Structure of CH2 in its Triplet Ground State

1971 • 172 citations

Analytic second derivatives in restricted Hartree–Fock theory. A method for high-spin open-shell molecular wave functions

1982 • 164 citations

Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

1982 • 131 citations

The absorption spectrum of NH₂ between 6250 and 9500 Å

1976 • 112 citations

C 2υ Potential Energy Surfaces for Seven Low-Lying States of CH2

1971 • 88 citations

The spectrum and structure of the free BH ₂ radical

1967 • 64 citations

Bending Frequency of the C3 Molecule

1972 • 63 citations

The numbers of structural parameters and potential constants of molecules

1972 • 39 citations

The effects of basis set and configuration interaction on the predicted geometries of AH2 molecules

1978 • 29 citations

The gas phase structure of transition metal dihydrides

1980 • 27 citations