MC–SCF and CI calculations for the ammonia molecule
Data up to Jan 2025
Total Citations Per Year
Abstract
References (35)
New Developments in Molecular Orbital Theory
1951 • 5,347 citations
Gaussian-Type Functions for Polyatomic Systems. I
1965 • 4,930 citations
Canonical Configurational Interaction Procedure
1960 • 1,309 citations
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
A new method for large-scale Cl calculations
1972 • 507 citations
Studies in Configuration Interaction: The First-Row Diatomic Hydrides
1969 • 395 citations
A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride
1966 • 359 citations
Electronic Structure and Inversion Barrier of Ammonia
1970 • 213 citations
Atomic Bethe-Goldstone Equations. III. Correlation Energies of Ground States of Be, B, C, N, O, F, and Ne
1968 • 210 citations
Complete multi-configuration self-consistent field theory
1967 • 164 citations
Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory
1972 • 155 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
Natural Expansion of Exact Wavefunctions. II. The Hydrogen-Molecule Ground State
1962 • 132 citations
Molecular <scp>MC</scp>–<scp>SCF</scp> calculations
1970 • 113 citations
Atomic Multiconfiguration Self-Consistent-Field Wavefunctions
1969 • 98 citations
Accurate SCF Calculation for Ammonia and Its Inversion Motion
1971 • 75 citations
On convergence guarantees for the multi-configuration self-consistent field theory
1973 • 44 citations
Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self-Consistent Field Study
1971 • 44 citations
Selection of Proper Canonical Orbitals. II. Water
1972 • 38 citations
Configuration Interaction Wavefunctions and Computed Inversion Barriers for NH3 and CH3−
1972 • 37 citations
GF calculation with minimal and extended basis sets for H2O, NH3, CH4 and H2O2
1969 • 32 citations
Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6
1973 • 31 citations
Correlation Energies of Ten-Electron Molecular Systems by a United-Atom Many-Body Perturbation Procedure:<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, N<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…
1972 • 30 citations
Unitary transformations and pair energies
1969 • 30 citations
The generalized separated electron pair model. 1. An application to NH3
1970 • 30 citations
Invariance of inner shell correlation energy with geometry changes in a polyatomic molecule
1970 • 29 citations
Ab initio calculation of the inversion barrier in ammonia
1970 • 27 citations
Configuration-interaction calculations for the ground state of OF2, NO 2 ? , CN?: Canonical orbitals and exclusive orbitals
1969 • 24 citations
Extended group function calculations for H2O, NH3 and CH4
1970 • 23 citations
Hellmann–Feynman Theorem for Multiconfiguration Self-Consistent Field Theory and Correlation Energy
1969 • 23 citations
The generalized separated electron pair model. II. An application to NH, NH3, NH, NH2− and N3−
1971 • 20 citations
Correlation Energy of Atomic Nitrogen
1972 • 15 citations
Uses of pair energy techniques in molecular calculations: The ammonia molecule
1970 • 8 citations
The relation between the geminal method and the multi-configuration SCF approach
1970 • 3 citations
An MC SCF calculation for the ammonia molecule
1972 • 3 citations