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Expansion of the spin-coupled wavefunction in Slater determinants |
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| Authors: | David L Cooper Joseph Gerratt Mario Raimondi Maurizio Sironi Thorstein Thorsteinsson |
| Institution: | (1) Department of Chemistry, University of Liverpool, P.O. Box 147, L69 3BX Liverpool, UK;(2) School of Chemistry, University of Bristol, Cantocks Close, BS8 1TS Bristol, UK;(3) Dipartimento di Chimica Fisica ed Elettrochimica and Centro del CNR per lo studio delle relazioni tra la struttura e la reattività chimica, Università di Milano, Via Golgi 19, I-20133 Milano, Italy |
| Abstract: | Summary The expansion of the spin-coupled wavefunction in Slater determinants constructed from nonorthogonal spin-orbitals is discussed. It proves possible to generate from cofactors of the appropriate overlap matrix all the density matrices, up to fourth order, required for the variational optimization of the wavefunction. The computational effort inherent in this  super-cofactor strategy scales in a very acceptable manner with the number of electrons. |
| Keywords: | Spin-coupled wavefunction Slater determinants Nonorthogonal spin-orbitals |
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