On the necessity of f basis functions for bending frequencies

The influence of polarization functions on molecular orbital hydrogenation energies

1973 • 14,592 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

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Ab initio molecular orbital theory

1976 • 7,942 citations

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 • 7,939 citations

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

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 citations

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 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

Theoretical models incorporating electron correlation

2009 • 1,556 citations

Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem

1978 • 1,526 citations

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

1983 • 1,502 citations

Approximate fourth‐order perturbation theory of the electron correlation energy

1978 • 1,337 citations

Canonical Configurational Interaction Procedure

1960 • 1,309 citations

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

1980 • 1,192 citations

INFRARED AND RAMAN SPECTRA

1972 • 1,179 citations

Anharmonic force constant calculations

1972 • 942 citations

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

1968 • 626 citations

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

1985 • 489 citations

Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and a b i n i t i o quantum chemical information

1981 • 436 citations

Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

1984 • 371 citations

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

1987 • 341 citations

Geometrical Derivatives of Energy Surfaces and Molecular Properties

1986 • 335 citations

Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules

1986 • 324 citations

On the convergence of the M�ller-Plesset perturbation series

1985 • 296 citations

Reflections on the scientific career of Jeremy Musher

1976 • 271 citations

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

1986 • 251 citations

Effect of electron correlation on theoretical vibrational frequencies

1982 • 246 citations

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

1982 • 237 citations

The elimination of singularities in derivative calculations

1985 • 234 citations

Benchmark full configuration-interaction calculations on HF and NH2

1986 • 232 citations

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

1983 • 226 citations

Effect of electron correlation on theoretical equilibrium geometries

1979 • 211 citations

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

1980 • 182 citations

The anharmonic force field and equilibrium structure of HCN and HCP

1973 • 180 citations

Stimulated emission spectroscopy: A complete set of vibrational constants for X̃ 1A1 formaldehyde

1984 • 177 citations

Vinylidene: Potential energy surface and unimolecular reaction dynamics

1984 • 173 citations

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

1980 • 153 citations

Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene

1985 • 126 citations

An improved general harmonic force field for ethylene

1981 • 124 citations

Comparison of theab initioforce constants of ethane, ethylene and acetylene

1974 • 119 citations

The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2

1985 • 118 citations

The analytic evaluation of energy first derivatives for two-configuration self-consistent-field configuration interaction (TCSCF-CI) wave functions. Application to ozone and ethylene

1987 • 114 citations

CASSCF and CCI calculations of the vibrational band strengths of HCN

1985 • 110 citations

Theoretical calculation of ozone vibrational infrared intensities

1985 • 106 citations

A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3

1983 • 105 citations

Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. III. Stretching vibrations of hydrogen cyanide and acetylenes

1982 • 96 citations

Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets

1987 • 95 citations

Analytic energy gradients for general coupled-cluster methods and fourth-order many-body perturbation theory

1986 • 95 citations

Potential energy function of polyatomic molecules: Fourth-order approximation of the potential energy function of CO2: Spectroscopic constants of nine isotopic species

1971 • 94 citations

Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds

1987 • 91 citations

A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates

1986 • 85 citations

The analytic evaluation of second-order møller-plesset (MP2) dipole moment derivatives

1987 • 80 citations

On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets

1987 • 76 citations

Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives: The vinyl radical C2H3 and other simple molecules

1984 • 76 citations

Analytic MBPT(2) second derivatives

1986 • 72 citations

Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives

1987 • 72 citations

Generalization of analytic energy third derivatives for the RHF closed-shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants

1986 • 64 citations

Theoretical study of the dipole moments of selected alkaline-earth halides

1986 • 57 citations

The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

1986 • 54 citations

Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory

1987 • 52 citations

Third-order MBPT gradients

1985 • 51 citations

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

1987 • 43 citations

Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants

1985 • 41 citations

Geometries, harmonic frequencies and infrared and Raman intensities for H2O, NH3 and CH4

1987 • 38 citations

SCF dipole moment derivatives, harmonic frequencies and infrared intensities for C2H2 and C2H4

1985 • 27 citations

Theoretical study of substituent effects on CH stretching frequencies

1984 • 27 citations

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

1987 • 26 citations

Measurement and interpretation of the absolute infrared intensities of acetylene: fundamentals and combination bands

1984 • 26 citations

Force constants for the symmetric stretch motions of acetylene: Accurate a b i n i t i o calculations

1977 • 24 citations

Basis set limit geometries for ammonia at the SCF and MP2 levels of theory

1984 • 23 citations

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

1987 • 20 citations

An improved method for endor study of powdered samples

1986 • 20 citations

Theory for externally contracted configuration interaction energy gradients

1987 • 19 citations