On the accuracy of ionization potentials calculated by Green’s functions

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

One-body Green's function for atoms and molecules: theory and application

1975 • 554 citations

Direct calculation of ionization energies

1973 • 540 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

Electronic Energies and Electronic Structures of the Fluoromethanes

1970 • 405 citations

Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density

1975 • 383 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion

1972 • 328 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

Theory of electron affinities of small molecules

1973 • 285 citations

Green's Function Technique in Atomic and Molecular Physics

1971 • 279 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

1975 • 277 citations

Hartree-Fock-Roothaan wavefunctions for diatomic molecules

1974 • 273 citations

Computation of Molecular Properties and Structure

1968 • 232 citations

Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules

1964 • 226 citations

General Theory of Spin-Coupled Wave Functions for Atoms and Molecules

1971 • 222 citations

Configuration interaction studies of O3 and O+3. Ground and excited states

1975 • 220 citations

Photoelectron Spectra of the Halogens

1971 • 212 citations

Extension of Koopmans’ theorem. I. Derivation

1975 • 210 citations

A many-body approach to the vibrational structure in molecular electronic spectra. I. Theory

1976 • 210 citations

A comparison of different contractions for molecular calculations with gaussian-type functions

1968 • 196 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

On the breakdown of the Koopmans' theorem for nitrogen

1973 • 166 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

Ab initio configuration interaction studies of the π-electron states of benzene

1974 • 163 citations

PNO–CI and CEPA studies of electron correlation effects. IV. Ionization energies of the first and second row diatomic hydrides and the spectroscopic constants of their ions

1977 • 158 citations

Many-Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms

1972 • 151 citations

The Method of Optimized Valence Configurations: A Reasonable Application of the Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding

1970 • 142 citations

The electronic structure of molecules by a many-body approach. I. Ionization potentials and one-electron properties of benzene

1976 • 134 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis

1974 • 126 citations

Application of Many-Body Green's Functions to the Scattering and Bound-State Properties of Helium

1973 • 123 citations

Many-Body Theory of the Elastic Scattering of Electrons from Atoms and Molecules

1970 • 123 citations

Calculation of the vertical ionization potentials of formaldehyde by means of perturbation theory

1971 • 115 citations

Molecular <scp>MC</scp>–<scp>SCF</scp> calculations

1970 • 113 citations

The electronic structure of molecules by a many-body approach

1975 • 113 citations

Optimized transformation of four center integrals

1974 • 110 citations

Generalized orbital description of the reactions of small molecules

1971 • 107 citations

Electron propagator calculations of the photoelectron spectrum for open shell molecules with applications to the oxygen molecule

1975 • 107 citations

Direct determination of pair natural orbitals

1975 • 105 citations

A b i n i t i o vertical spectra and linear bent correlation diagrams for the valence states of CO2 and its singly charged ions

1976 • 98 citations

Extension of Koopmans’ theorem. II. Accurate ionization energies from correlated wavefunctions for closed-shell atoms

1975 • 97 citations

The electronic structure of molecules by a many-body approach III. Ionization potentials and one-electron properties of furan and thiophene

1976 • 94 citations

Direct Near-Hartree–Fock Calculations on the 1s Hole States of NO+

1971 • 94 citations

Unstable intermediates. 4. Thioformaldehyde

1976 • 93 citations

Direct calculation of binding energies of inner-shell electrons in molecules

1970 • 89 citations

Ab initio calculations on the electronic spectrum of ethane

1975 • 89 citations

Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2Π)

1975 • 84 citations

Perturbation corrections to Koopmans' theorem. II. A study of basis set variation

1974 • 82 citations

Theoretical study of stable negative ions of polar molecules: NaH−, LiH−, LiF−, BeO−

1976 • 80 citations

A many-body approach to the vibrational structure in molecular electronic spectra. II. Application to nitrogen, carbon monoxide, and formaldehyde

1976 • 75 citations

Non-single-particle excitations in finite Fermi systems

1975 • 73 citations

Perturbation corrections to Koopmans' theorem. III. Extension to molecules containing Si, P, S, and Cl and comparison with other methods

1974 • 73 citations

A simple explanation of the breakdown of koopmans' theorem for F2 and N2

1974 • 69 citations

Theoretical studies of molecular ions. Ionization potentials of CN− and BO−

1976 • 68 citations

St�rungstheoretische Berechnung von Ionisierungsenergien und Elektronenaffinit�ten mit Hilfe der Greenschen Zweipunktfunktion

1972 • 66 citations

Theoretical studies of molecular ions. Vertical ionization potentials of the nitrogen molecule

1974 • 64 citations

The electronic structure of pyrazine. Configuration interaction calculations using an extended basis

1976 • 62 citations

The electronic structure of molecules by a many-body approach. IV. Ionization potentials and one-electron properties of pyrrole and phosphole

1976 • 59 citations

Theoretical studies of molecular ions. The ionization potential and electron affinity of BH

1975 • 59 citations

Ab initio calculations on furan with a new computer program

1971 • 59 citations

Application of many-body rayleigh-schrödinger perturbation theory to calculation of ionization potentials and electron affinities

1973 • 58 citations

A difficult assignment problem

1977 • 56 citations

Ionization potentials of ethylene, allene and butatriene by a green function method

1976 • 56 citations

The electronic structure of molecules by a many-body approach

1975 • 54 citations

A theoretical photoelectron spectrum of cyanogen by a Green-function method

1975 • 54 citations

Many-body calculations on molecules with second-row atoms: H2S and H2CS

1977 • 52 citations

Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride

1974 • 51 citations

Excited states and positive ions of sulfur hexafluoride

1977 • 50 citations

The self-consistent determination of the ion and neutral molecule wavefunctions in a theory of electron affinities and ionization potentials

1974 • 50 citations

Theoretical predictions of stable negative ions: HF−, LiH−, NaH−

1975 • 49 citations

Self-consistent-field wave functions of P2 and PO, and the role of d functions in chemical bonding and of s-p hybridization in N2 and P2

1971 • 49 citations

Direct calculation of ionization potentials of atoms and molecules: application to Ne

1974 • 49 citations

Theoretical studies of molecular ions: BeH−

1975 • 47 citations

A theoretical study of the vertical ionization potentials of HNO, FNO, O3, CF2 and N2H2

1975 • 46 citations

Theoretical studies of molecular ions. Vertical detachment energy of OH−

1974 • 46 citations

A correlation energy calculation of the 1s hole state in neon

1971 • 45 citations

Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self-Consistent Field Study

1971 • 44 citations

Critical analysis of equations-of-motion—Green's function method: Ionization potentials of N2

1977 • 43 citations

On the controversial assignment of the ionization potentials of formaldehyde

1975 • 40 citations

Satellite bands and the valence ionic states of ozone

1975 • 40 citations

HeI photoelectron spectrum of the P2(X 1? + g ) molecule

1976 • 39 citations

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

1977 • 39 citations

Theoretical studies of atmospheric molecules: SCF and correlated potential surface results for the X 2B1 and ? 2B2 states of H2O+

1976 • 38 citations

Application of many‐body green's functions to the calculation of molecular ionization potentials

1975 • 37 citations

Ground and excited states of thioketene radical cation, H2CCS⊕

1977 • 36 citations

On the ionization potentials of N2 by a Green’s function approach

1975 • 36 citations

The calculation of valence shell ionization potentials by the ΔSCF method

1975 • 36 citations

Theoretical studies of molecular ions: Be−2

1976 • 35 citations

Ionization potentials of HCN and HNC by a Green's function method

1976 • 35 citations

A calculation of the electron affinity of the lithium molecule

1976 • 35 citations

Satellite bands and the ion states of formamide

1976 • 31 citations

The electronic structure of molecules by a many-body approach

1977 • 31 citations

Ab initiovalence bond calculations

1975 • 30 citations

Ionization potentials and vibrational structure in photoelectron spectra by a Green’s function method: t r a n s-HNNH, c i s-HNNH, and 1,1-dihydrodiazine (H2NN)

1977 • 29 citations

The electronic structure of molecules by a many-body approach

1975 • 27 citations

Calculation of the HeI photoelectron spectrum of CS including satellite lines

1976 • 27 citations

Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene

1973 • 26 citations

Radiative electron-attachment spectra of O₃and SO₂

1977 • 25 citations

Calculation of the vibrational structure in molecular photoelectron spectra

1975 • 25 citations

Use of Koopmans' theorem to interpret core electron ionization potentials

1973 • 25 citations

Improved MCSCF dipole moment function for NO(X 2Π)

1975 • 23 citations

Extended Koopmans' theorem and sudden ionization processes

1975 • 23 citations

General structure of excitations in many-body systems: Applications to atoms

1975 • 22 citations

The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C6H4F2

1977 • 21 citations

Ab initio valence bond calculations. I. Methylene

1973 • 20 citations

Vibrational structure in diatomic photoelectron spectra: Application to CS, PN, SiO and P2

1977 • 19 citations

A priori calculation of the 1s and 2s hole states in neon

1971 • 18 citations

A calculation of the photodetachment energy of NH2−

1976 • 18 citations

All-valence-electron Cl calculations on the electronic spectrum of diborane

1975 • 18 citations

Two-By-Two Rotation Method Applied to Selected Multiconfiguration Wavefunctions

1972 • 16 citations

An analysis of the natural orbital theory of ionization potentials

1977 • 15 citations

Generalized valence bond description of titanium carbonyl

1974 • 14 citations

Koopman's theorem and allowance for the relaxation of MO's in ab initi calculations of polyhalogenides

1976 • 13 citations

A new approach to calculation of electron affinities

1974 • 12 citations

Theoretical study of the N+2 molecular ion

1976 • 12 citations

On the photoelectron spectrum of PN

1977 • 6 citations

Trans-N2F2 and cis-N2F2: A green's function calculation on their photoelectron spectra

1977 • 4 citations

On the controversial assignment of the photoelectron spectrum of SO₃

1977 • 3 citations

A generalab initio molecular multi-configuration self-consistent field algorithm

1974 • 3 citations

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