Keywords
Wave functionHartree–Fock methodFormalism (music)Basis setAtomic orbitalValence (chemistry)Quantum mechanicsAtomic physicsIonChemistrySlater determinantPhysicsMathematical physicsMolecule
Affiliated Institutions
Related Publications
Gaussian-Type Functions for Polyatomic Systems. I
In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-sca...
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ...
A systematic preparation of new contracted Gaussian‐type orbital sets. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl
Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons
A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
In order to calculate the average value of a physical quantity containing also many-particle interactions in a system of $N$ antisymmetric particles, a set of generalized densit...
Publication Info
- Year
- 1981
- Type
- article
- Volume
- 26
- Issue
- 3-4
- Pages
- 197-381
- Citations
- 401
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
401
OpenAlex
Cite This
A. D. McLean,
R.S. McLean
(1981).
Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92.
Atomic Data and Nuclear Data Tables
, 26
(3-4)
, 197-381.
https://doi.org/10.1016/0092-640x(81)90012-7
Identifiers
- DOI
- 10.1016/0092-640x(81)90012-7