Molecular symmetry in Ab initio calculations
β Scribed by P.V Madhavan; J.L Written
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 565 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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 Ε½ . electron repulsion integrals ERIs are derived at these centers.
The modern versions of the density functional theory DFT , especially those using the Ε½ . Ε½ . generalized gradient approximation GGA , have reached almost chemical accuracy and thus can be applied to study problems of real chemical interest such as catalysis. The Ε½ . important equations for the DFT,