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 for
Explicit formulae for spin-dependent matrix elements in the unitary group approach
โ Scribed by Zhenyi Wen; Yubin Wang; Hailun Lin
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 394 KB
- Volume
- 230
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The matrix elements of spin-dependent U (2n) generators are given explicitly. These matrix elements are expressed in terms of those of spin-independent U(n) and U (n + 1) generators, and can therefore be easily incorporated into existing unitary group approach based programs.
๐ SIMILAR VOLUMES
Matrix element formulas for spin-dependent operators in a basis of spin-adapted ลฝ . antisymmetrized products of orthonormal orbitals configuration-state functions are presented. The coefficients of one-and two-electron integrals depend only on the form of the spin-dependence of the operator and on t