Gutowski, van Duijneveldt, Chafasinski, and Piela have criticized our analysis of the function counterpoise correction and our conclusion that the correction using the full basis for monomer calculations overcorrects for basis set superposition error. An analysis of their argument shows, however, th
An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces
β Scribed by Allan Johansson; Peter Kollman; Steve Rothenberg
- Book ID
- 104792428
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 260 KB
- Volume
- 29
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
Second-order density functional methods where the correlation energy depends on the . second-order density matrix and on a density functional are used to introduce the Ε½ . electron correlation in two-configuration direct minimization TCDM ab initio electronic Ε½ . energy calculations of three-dimensi