| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383425 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Diabatic curves for interaction potentials need accurate basis sets to be computed. ⺠The counterpoise correction gives wrong diabatic potentials with open-shell atoms. ⺠Calculation of diabatic and diabatic coupling terms in the van der Waals region.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Carla Rosa, João Brandão,