Calculation of the two-electron Darwin term using explicitly correlated wave functions
✍ Scribed by Nils Middendorf; Sebastian Höfener; Wim Klopper; Trygve Helgaker
- Book ID
- 113533198
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 302 KB
- Volume
- 401
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Born-Oppenheimer energies of the ground states of H~-and Hell ÷ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are
## 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