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

被引：47

作者：

KARADAKOV, PB

GERRATT, J

COOPER, DL

RAIMONDI, M

机构：

[1] UNIV LIVERPOOL,DEPT CHEM,LIVERPOOL L69 3BX,ENGLAND

[2] UNIV MILAN,DIPARTIMENTO CHIM FIS & ELETTROCHIM,I-20133 MILAN,ITALY

来源：

THEORETICA CHIMICA ACTA | 1995年 / 90卷 / 01期

关键词：

SPIN EIGENFUNCTIONS; RUMER SPIN BASIS; KOTANI SPIN BASIS; SERBER SPIN BASIS; SPIN-COUPLED THEORY;

D O I：

10.1007/BF01119782

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：51 / 73

页数：23

共 32 条

[21] SPIN-COUPLED THEORY OF MOLECULAR WAVEFUNCTIONS - APPLICATIONS TO STRUCTURE AND PROPERTIES OF LIH(X1 SIGMA +), BH(X1 SIGMA +), LI2(X1 SIGMA G+) AND HF(X1 SIGMA +) [J].