SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS

P B  KARADAKOV; J  GERRATT; D L  COOPER; M  RAIMONDI

SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS

P B KARADAKOV, J GERRATT, D L COOPER, M RAIMONDI

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	51-73
Number of pages	23
Journal	THEORETICA CHIMICA ACTA
Volume	90
Issue number	1
Publication status	Published - Jan 1995

Keywords

SPIN EIGENFUNCTIONS
RUMER SPIN BASIS
KOTANI SPIN BASIS
SERBER SPIN BASIS
SPIN-COUPLED THEORY
VALENCE BOND THEORY

Cite this

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title = "SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS",

abstract = "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.",

keywords = "SPIN EIGENFUNCTIONS, RUMER SPIN BASIS, KOTANI SPIN BASIS, SERBER SPIN BASIS, SPIN-COUPLED THEORY, VALENCE BOND THEORY",

author = "KARADAKOV, {P B} and J GERRATT and COOPER, {D L} and M RAIMONDI",

year = "1995",

month = jan,

language = "English",

volume = "90",

pages = "51--73",

journal = "THEORETICA CHIMICA ACTA",

issn = "0040-5744",

publisher = "Springer",

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T1 - SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS

AU - KARADAKOV, P B

AU - GERRATT, J

AU - COOPER, D L

AU - RAIMONDI, M

PY - 1995/1

Y1 - 1995/1

N2 - 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.

AB - 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.

KW - SPIN EIGENFUNCTIONS

KW - RUMER SPIN BASIS

KW - KOTANI SPIN BASIS

KW - SERBER SPIN BASIS

KW - SPIN-COUPLED THEORY

KW - VALENCE BOND THEORY

M3 - Article

SN - 0040-5744

VL - 90

SP - 51

EP - 73

JO - THEORETICA CHIMICA ACTA

JF - THEORETICA CHIMICA ACTA

IS - 1

ER -