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On the theory of electron correlation in atoms and molecules. II. General cluster expansion theory and the general correlated wave functions method

✍ Scribed by Keith R. Roby


Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
778 KB
Volume
6
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES


On the theory of electron correlation in
✍ Keith R. Roby 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 437 KB

## Abstract A relation between the cluster expansion theory of many electron wave functions and the correlated wave functions method is established. In this way, the theoretical basis of the method is elucidated and the approximations involved in its application become apparent. General forms of th

Two-electron integrations in the Quantum
✍ A. Martín Pendás; E. Francisco; M. A. Blanco 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 119 KB

## Abstract A recent method proposed to compute two‐electron integrals over arbitrary regions of space [Martín Pendás, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the second‐order reduced density matrix o

Cluster expansion of the wave function.
✍ Hiroshi Nakatsuji; Kimihiko Hirao 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 597 KB

## Abstract The symmetry‐adapted‐cluster (SAC) and SAC–CI theories reported previously have been applied to the study of electron correlations in ground state, singlet and triplet excited states, ionized state, and electron attached state. Formulas for calculations of one‐electron properties and tr

Cluster expansion of the wavefunction. E
✍ Hiroshi Nakatsuji 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 356 KB

We have summarized the solutions of the SAC (symmetry-adapted-cluster) and SAC CI theories for the study of electron correlations in ground and excited states, respectively. Variational and non-variational solutions are considered for both theories and their features are discussed.