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Formulae for the spin-dependent unitary group approach

✍ Scribed by James S. Battle; Mark D. Gould

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 588 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85072-v

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✦ Synopsis

This Letter is concerned with formalism for performing spin-dependent CI calculations on molecules, We communicate the mathematical formulae for the matrix elements of the U (2n) generators in the spin-orbit U(n) xU( ) symmetry adapted basis, as required for spin-dependent (CI) calculations. Our formulae arc given in terms of the Paldus tableau approach as well as Shavitt's graphical approach and hence minimal effort will be needed to incorporate this work into existing graphical unitary group approach computer codes. A detailed derivation of our results will be presented elsewhere. The U( 2n) matrix element formulae given here can be used to find the matrix representative of any spin-dependent operator in the U(n) X U (2) basis.

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