SPINS: A collection of algorithms for symbolic generation
and transformation of many-electron spin eigenfunctions
SPINS represents a collection of algorithms intended to provide an
efficient, robust and easy-to-use quantum-chemical toolbox capable
of performing a wide range of operations on spin eigenfunctions in
the Rumer, Kotani and Serber spin bases.
Facilities provided include:
- Symbolic generation of Rumer spin eigenfunctions as linear
combinations of elementary spin products.
- Computation (and use) of transformation matrices relating the Rumer,
Kotani and Serber spin bases.
- Calculation of the matrices of the corresponding
irreducible representations of the symmetric group.
- Interpretation of general spin-coupling patterns.
The Fortran source is available. Please
cite the following reference:
P.B. Karadakov, J. Gerratt, D.L. Cooper and M. Raimondi,
Theoretica Chimica Acta 90, 51-73 (1995).
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For further details, contact
Peter B. Karadakov
(pbk1@york.ac.uk)
or David L. Cooper
(dlc@liverpool.ac.uk).