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Spin densities in the Waller–Hartree spin-free method

✍ Scribed by T. K. Lim

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
197 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Spin densities in the Waller–Hartree spin‐free method were found to be the same as in the spin‐projected Slater determinant method. The reduced spin projector Q is introduced and its relation with the spin projector P is discussed. An equation is obtained to show that a Sanibel coefficient can be expressed as a linear combination of N! products of Sanibel coefficients.

📜 SIMILAR VOLUMES

Waller–Hartree spin-free method
Waller–Hartree spin-free method
✍ T. K. Lim 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 656 KB

## Abstract In this paper we show that with the equivalent transformation **P**^__r__^ = (−1)^__P__^(**P**^σ^)^−1^ the spin function dependent methods such as Slater's method without group theory or Goddard's method with group theory differ only in different antisymmetric requirements from the pres

Many-electron theory in the Waller–Hartr
Many-electron theory in the Waller–Hartree spin-free method
✍ T. K. Lim 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB

## Abstract A many‐electron theory is developed for the determination of pure spin state wave‐functions and energies to avoid the difficulties in doing integration. The Waller–Hartree pure spin state wave‐functions are very convenient for this purpose. The required explicit formulas for the values

The symmetric groups and the Waller–Hart
The symmetric groups and the Waller–Hartree spin-free method
✍ T. K. Lim 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 270 KB

## Abstract The relations between the Waller–Hartree spin‐free method and the symmetric group theory are given. It is shown that the Gallup method is a special case of ours with __S__ = __M__. Furthermore, all the irreducible representation matrices and other matrices needed are written explicitly

Methods for improving spin densities obt
Methods for improving spin densities obtained from unrestricted Hartree—Fock wavefunctions
✍ A.T. Amos; D.R. Beck; I.L. Cooper 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 310 KB

Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.