The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods

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

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

1980 • 3,584 citations

A second order multiconfiguration SCF procedure with optimum convergence

1985 • 2,974 citations

Velocity-Modulated Infrared Laser Spectroscopy of Molecular Ions: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Band of HC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow…

1983 • 326 citations

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

1986 • 251 citations

The shape-driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

1982 • 237 citations

Methylene: A Paradigm for Computational Quantum Chemistry

1986 • 229 citations

Velocity Modulation Infrared Laser Spectroscopy of Molecular Ions

1984 • 226 citations

A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules

1980 • 182 citations

Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments

1981 • 153 citations

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

1984 • 111 citations

Photoelectron spectroscopy and inferred femtosecond intramolecular dynamics of C2H+2 and C2D+2

1986 • 110 citations

Infrared studies of molecular ions. I. The ν3 band of NH4+

1983 • 79 citations

The Renner effect in four‐atomic molecules

1972 • 70 citations

Observation of the infrared ν2 band (CH stretch) of protonated hydrogen cyanide HCNH+

1984 • 62 citations

Infrared intensities of H3O+, H2DO+, HD2O+, and D3O+

1983 • 61 citations

The classical and nonclassical forms of protonated acetylene, C2H+3. Structures, vibrational frequencies, and infrared intensities from explicitly correlated wave functions

1986 • 59 citations

The ν3 vibrational spectrum of the free ammonium ion (NH4+)

1983 • 56 citations

Difference frequency laser spectroscopy of the ν1 fundamental band of HOCO+

1985 • 52 citations

Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide

1985 • 46 citations

Vibrational frequencies and infrared intensities for H2CN+, protonated HCN

1984 • 40 citations

Molecular structure and infrared spectrum of protonated nitrous oxide

1986 • 21 citations