Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin
β Scribed by Liu, Y.-P.
- Book ID
- 126453261
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 159 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0095-2338
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π SIMILAR VOLUMES
The on-top pair density P r, r gives the probability that one electron will be found on top Ε½ . of another at position r. We find that the local spin density LSD and generalized Ε½ . gradient GGA approximations for exchange and correlation predict this quantity with remarkable accuracy. We show how t
Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The