Utilization of ‘pseudo-lattice symmetry’ in cluster calculations
✍ Scribed by John D. Head; Ian P. Dillon
- Publisher
- Springer
- Year
- 1991
- Tongue
- English
- Weight
- 510 KB
- Volume
- 78
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Numerical examples illustrate the single and double CI (SD CI) and symmetry-adapted cluster (SAC) results with integral dependent spin couplings for correlation energies compared to those with all spin couplings. The SAC with integral dependent spin couplings provides a practically useful method of
The product of two Gaussians having different centers is itself a one-center Gaussian, thus multicenter integrals with a Cartesian Gaussian basis can be reduced to one-center integrals. Recurrence relations for overlap integrals and Ž . electron repulsion integrals ERIs are derived at these centers.