| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383493 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Atomization energies of diatomic molecules can be evaluated by the CCSD (T) method. ⺠The core correlation contribution can be extracted from all electron calculations. ⺠Computations with pseudo potentials should be compared with the frozen core results. ⺠This comparison must be done at all interatomic distances. ⺠The quality of a pseudo potential can be judged by looking at the discrepancies.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
F. Fracchia, C. Amovilli,