## Abstract A recent method proposed to compute twoโelectron integrals over arbitrary regions of space [Martรญn Pendรกs, 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 secondโorder reduced density matrix o
Integrals in the Theory of Electron Correlations
โ Scribed by L. Onsager; L. Mittag; M. J. Stephen
- Publisher
- John Wiley and Sons
- Year
- 1966
- Tongue
- English
- Weight
- 295 KB
- Volume
- 473
- Category
- Article
- ISSN
- 0003-3804
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un
We provide an interpretation for the ''exchange'' energy and potential of KohnแSham exchange-only theory, or equivalently that of the optimized potential method ลฝ . OPM , which shows that in addition to contribution due to the Pauli exclusion principle, there is a kinetic component to these properti
The integrated molecular transform FT has been used for the m correlation of the structures of organic molecules with their physicochemical, thermodynamic, and pharmacological properties; it is also an excellent conformation index and functions as a discriminator of classical chemical structure type