✦ LIBER ✦
An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra
✍ Scribed by Hans Ågren; Hans Jørgen Aa. Jensen
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 492 KB
- Volume
- 137
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Using a Gelfand-Tsetlin N-electron basis and a graphical unitary group approach, an efficient method is derived for the calculation of generalized overlap amplitudes of the form Xj,"' = (Y""'(N-l)lrE,,l%r'Y'o'(N)),where Y""(N-l)and!r'fO'(N)denote complete active space wavefunctions and p is a core orbital index. Using this method the computational effort to obtain #,"I is negligible compared to the wavefunction optimization.