An Improvement in the calculation of electron repulsion integrals in Pariser-Parr-Pople theory—Electron interactions in molecules
✍ Scribed by Kichisuke Nishimoto
- Publisher
- Springer
- Year
- 1966
- Tongue
- English
- Weight
- 309 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1432-2234
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## 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
The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%. 38% and 44% savings in floating point operation