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The Integral Formulae for the Variational Solution of the Molecular Many-Electron Wave Equations in Terms of Gaussian Functions with Direct Electronic Correlation

✍ Scribed by S. F. Boys

Book ID
124898579
Publisher
The Royal Society
Year
1960
Tongue
English
Weight
1014 KB
Volume
258
Category
Article
ISSN
0962-8444

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πŸ“œ SIMILAR VOLUMES

Two-electron integrations in the Quantum
Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
✍ A. MartΓ­n PendΓ‘s; E. Francisco; M. A. Blanco πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 119 KB

## Abstract A recent method proposed to compute two‐electron integrals over arbitrary regions of space [MartΓ­n PendΓ‘s, 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