Algorithm for the four-index transformation of primitive molecular integrals stored in triples
✍ Scribed by M. Jungen
- Publisher
- Springer
- Year
- 1994
- Tongue
- English
- Weight
- 339 KB
- Volume
- 88
- Category
- Article
- ISSN
- 1432-2234
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The treatment of relativity and electron correlation on an equal footing is essential for the computation of systems containing heavy elements. Correlation treatments that are based on four-component Dirac-Hartree-Fock calculations presently provide the most accurate, albeit costly, way of taking re
## Abstract The performances of the algorithms employed in a previously reported program for the calculation of integrals with Slater‐type orbitals are examined. The integrals are classified in types and the efficiency (in terms of the ratio accuracy/cost) of the algorithm selected for each type is