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. It includes routines for symbolic generation of the Rumer spin eigenfunctions as linear combinations of elementary spin products, for computing all transformation matrices relating the Rumer, Kotani and Serber spin bases and for calculation of the matrices of the irreducible representations of the symmetric group carried by the Rumer, Kotani and Serber spin eigenfunctions, as well as facilities for interpreting general spin-coupling patterns such as those used in spin-coupled theory. The resulting codes, written in Fortran-77 and available on the Internet (from P.B.Karadakov(a)Bristol.AC.UK or DLC(a)Liverpool.AC.UK) are so compact and efficient that they even run on IBM PC-compatible personal computers.