Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions
Data up to Jan 2025
Total Citations Per Year
Abstract
References (43)
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
1955 • 10,259 citations
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
1934 • 6,923 citations
New Developments in Molecular Orbital Theory
1951 • 5,347 citations
Gaussian-Type Functions for Polyatomic Systems. I
1965 • 4,930 citations
Self-Consistent Field Theory for Open Shells of Electronic Systems
1960 • 1,927 citations
Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik
1927 • 1,778 citations
Molecular Orbital Theory for Organic Chemists
1962 • 1,691 citations
Canonical Configurational Interaction Procedure
1960 • 1,309 citations
Methods in Computational Physics
1972 • 851 citations
A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. I
1951 • 753 citations
Successive Approximations by the Rayleigh-Ritz Variation Method
1933 • 707 citations
Configuration Interaction in Simple Atomic Systems
1961 • 438 citations
Analytical Self-Consistent Field Functions for the Atomic Configurations<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></…
1960 • 422 citations
The evaluation of integrals occurring in the theory of molecular structure. Parts I & II
1951 • 350 citations
Accurate Analytical Self-Consistent Field Functions for Atoms. II. Lowest Configurations of the Neutral First Row Atoms
1962 • 294 citations
The use of Gaussian (exponential quadratic) wave functions in molecular problems - I. General formulae for the evaluation of integrals
1960 • 283 citations
A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. II. The Two-Center Exchange Integrals
1951 • 272 citations
Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. I. Preliminary Investigations
1963 • 192 citations
Study of Two-Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One-Electron Integrals
1956 • 155 citations
Configuration-Interaction Calculation of H3 and H2
1965 • 131 citations
The valence bond theory of molecular structure - I. Orbital theories and the valence-bond method
1954 • 124 citations
Self-consistent field, with exchange, for nitrogen and sodium
1948 • 114 citations
Matrix Elements between Bonded Functions
1966 • 95 citations
Gaussian Wavefunctions for the 10-Electron Systems. III. OH−, H2O, H3O+
1965 • 94 citations
Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. II. The Ammonia Molecule
1963 • 85 citations
Hartree—Fock Approximation of CH4 and NH4+
1963 • 83 citations
Charge Densities in Conjugated Systems
1951 • 82 citations
Ethylene Molecule in a Gaussian Basis. I. A Self-Consistent-Field Calculation
1965 • 76 citations
Quantum-Mechanical Integrals over Gaussian Atomic Orbitals
1962 • 57 citations
An algorithm for generating projective reduction formulas for matrix elements of many-electron wavefunctions
1966 • 56 citations
Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena
1960 • 55 citations
Basis Functions forAb InitioCalculations
1960 • 55 citations
Calculation of the geometrical structure of some AHn molecules
1964 • 44 citations
Configurational interaction in molecular orbital theory. A higher approximation in the non-empirical method
1950 • 43 citations
The Quantum Mechanics of Seven and Eight Electrons with Spin Degeneracy
1933 • 41 citations
Simple one-centre calculation of breathing force constants and equilibrium internuclear distances for NH3, H2O and HF
1963 • 41 citations
IN DEFENSE OF THE USE OF ATOMIC ORBITAL CONFIGURATION WAVE FUNCTIONS FOR SMALL MOLECULES1
1962 • 34 citations
Gaussian Wavefunctions for the 10-Electron Systems. II. Hydrogen Fluoride
1964 • 31 citations
Das SCF-LCGO-Verfahren. 111. Das H3 +-Molekül
1965 • 25 citations
Mechanized Molecular Calculations—The POLYATOM System
1963 • 23 citations
Das SCF-LCGO-MO-Verfahren. II. Das H2-Molekül
1965 • 21 citations
Gaussian Wavefunctions for the 10-Electron Systems. I. Neon
1964 • 13 citations
Separation Theorem for Degenerate Eigenvalues
1960 • 10 citations