Molecular properties of water

Accurate Electronic Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1960 • 692 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

Study of the structure of molecular complexes. IV. The Hartree-Fock potential for the water dimer and its application to the liquid state

1973 • 315 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 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

An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential

1981 • 192 citations

Quadrupole moment of the deuteron from a precise calculation of the electric field gradient in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">D</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1979 • 176 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

Nuclear Corrections to Electronic Expectation Values: Zero-Point Vibrational Effects in the Water Molecule

1968 • 115 citations

Perturbation theory of the electron correlation effects for atomic and molecular properties. VII. Complete fourth-order MBPT study of the dipole moment and dipole polarizability of H2O

1983 • 65 citations

Correlated wavefunctions for the water molecule

1978 • 17 citations