Dipole moment derivatives of H2O and H2S

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

1979 • 2,075 citations

Evaluation of molecular integrals over Gaussian basis functions

1976 • 753 citations

PNO-CI and PNO-CEPA studies of electron correlation effects

1976 • 635 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

The direct CI method

1983 • 325 citations

Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach

1980 • 301 citations

Derivative studies in configuration–interaction theory

1980 • 262 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

Numerical integration using rys polynomials

1976 • 237 citations

Computation of electron repulsion integrals using the rys quadrature method

1983 • 233 citations

Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates

1978 • 233 citations

Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions

1983 • 226 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1970 • 205 citations

An efficient a b i n i t i o method for computing infrared and Raman intensities: Application to ethylene

1979 • 199 citations

Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions

1982 • 180 citations

Molecular symmetry and closed‐shell <scp>SCF</scp> calculations. I

1977 • 177 citations

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

1982 • 164 citations

Interpretation of infrared intensity changes on molecular complex formation. I. Water dimer

1983 • 163 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces

1976 • 150 citations

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

1983 • 141 citations

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

1982 • 131 citations

Variable bases in SCF MO calculations

1970 • 128 citations

Finite field method calculations. VI. Raman scatering activities, infrared absorption intensities and higher-order moments: SCF and CI calculations for the isotopic derivatives of H2O and SCF calculations for CH4

1980 • 126 citations

Molecular hyperpolarizabilities. II. A correlated study of<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>O

1981 • 120 citations

Nuclear corrections to molecular properties. IV. Theory for low-lying vibrational states of polyatomic molecules with application to the water molecule near the Hartree-Fock limit

1974 • 95 citations

Analytical force constants for MCSCF wave functions

1983 • 71 citations

A limited basis molecular orbital calculation on H2O and H2O+

1975 • 69 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

Analytic energy second derivatives for two-configuration self-consistent-field wave functions. Application to twisted ethylene and to the trimethylene diradical

1983 • 60 citations

Finite field method calculations. V. Raman scattering activities and infrared absorption intensities for H2O, D2O, CH4 and CD4

1979 • 59 citations

Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates

1981 • 59 citations

Molecular properties of water

1984 • 56 citations

Ab initio theory of the polarizability and polarizability derivatives in H2S

1979 • 50 citations

Triple and quadruple excitations and the valence correlation energies of small molecules

1980 • 43 citations

The kinetics of reaction of photolytically generated Fe(CO)x (x=2,3,4) with CO

1983 • 35 citations

Molecular symmetry. IV. The coupled perturbed Hartree–Fock method

1983 • 31 citations

Theoretical infrared and Raman spectroscopic parameters for H2O and the H2O ? Li+ system

1977 • 23 citations

Ab initio molecular orbital calculations on hydrogen- and non-hydrogen-bonded complexes. H₂CO·H₂O and H₂CO·H₂S

1979 • 21 citations

A configuration interaction study of the water molecule and interpretation of the walsh diagram

1980 • 7 citations