## Abstract An integral formula is derived involving a new type of determinantal function which reproduces the effect of the Young operator ΞΈ__NPN__. This result is used to calculate matrix elements between tableau functions of nonβorthogonal orbitals. Matrices which transform this representation i
β¦ LIBER β¦
Matrix elements between determinantal wavefunctions of non-orthogonal orbitals
β Scribed by Hayes, I.C.; Stone, A.J.
- Book ID
- 120653273
- Publisher
- Taylor and Francis Group
- Year
- 1984
- Tongue
- English
- Weight
- 694 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
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The implementation of a recently proposed technique for evaluating matrix elements of the form <~I,j(r; R)I 0~I,l(r; R)/ ORa} r using analytic gradient techniques is described. The ~VK(r; R) are developed from state-averaged multiconfiguration self-consistent-field/configuration interaction (CI) wav