| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394246 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠gcv-c/v-RECP basis sets give accurate results in DFT, CCSDT and CI calculations. ⺠SOCI calculations on RuO2+ predict a diamagnetic ground state. ⺠CASSCF-SD with core/valence polarization correlation effects is needed for InH. ⺠A 0.3 Ã
bond length decrease is observed in Cs2 due to 5s/5p subshell relaxation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Walter C. Ermler, Jeffrey L. Tilson,