Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

1980 • 15,793 citations

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

1972 • 14,428 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Chemical Applications of Atomic and Molecular Electrostatic Potentials

1981 • 1,539 citations

Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH

1967 • 645 citations

Intermolecular forces in simple systems

1977 • 532 citations

Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives

1979 • 477 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 • 309 citations

Possible improvements of the interaction energy calculated using minimal basis sets

1979 • 223 citations

A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentials

1977 • 222 citations

Refined a b i n i t i o calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum

1980 • 222 citations

An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces

1973 • 201 citations

Interaction potential between two rigid HF molecules

1974 • 137 citations

A reliable semi-empirical approach for evaluating the isotropic intermolecular forces between closed-shell systems.

1979 • 114 citations

The water dimer: Theory versus experiment

1983 • 109 citations

Intermolecular forces via hybrid Hartree-Fock plus damped dispersion (HFD) energy calculations. Systems with small nonsphericity: argon-molecular hydrogen, neon-molecular hydrogen, and helium-molecular hydrogen

1982 • 91 citations

Corr�lation �lectronique et effets de base dans l'�tude de la liaison hydrog�ne: le dim�re mixte ammoniac-eau

1973 • 91 citations

An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

1982 • 91 citations

Ghost orbitals and the basis set extension effects

1976 • 89 citations

Ab initio calculations on intermolecular forces. III. Effect of electron correlation on the hydrogen bond in the hydrofluoric acid dimer

1974 • 89 citations

Numerical Hartree–Fock calculations for N2, FH, and CO: Comparison with optimized LCAO results

1977 • 70 citations

Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons

1982 • 59 citations

Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments

1983 • 56 citations

A simple theoretical model for the van der Waals potential at intermediate distances. IV. The bond distance dependence of the potential hypersurfaces for He–H2 and Ne–H2 also for the repulsive region

1982 • 54 citations

Interaction of methane and methanol with water

1983 • 52 citations

AB initio studies on hydrogen bonded chains. II. Equilibrium geometry and vibrational spectra of the bent chain of hydrogen fluoride molecules

1982 • 46 citations

Ab initio calculation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum

1975 • 27 citations

Use of some predominant intermolecular (or interatomic) energy contributions to characterize van der waals molecules. Ab initio calculations on two neon atoms

1977 • 22 citations