We investigate dissociation of diatomic molecules using standard density functional theory (DFT) and density-corrected density functional theory (DC-DFT) compared with CCSD(T) results as reference. The results show the difference between the HOMO values of dissociated atomic species often can be used as an indicator whether DFT would predict the correct dissociation limit. DFT predicts incorrect dissociation limits and charge distribution in molecules or molecular ions when the fragments have large HOMO differences, while DC-DFT and CCSD(T) do not. The criteria for large HOMO difference is about 2 ∼ 4 eV.
|Title of host publication||International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015|
|Editors||Zacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos|
|Publisher||American Institute of Physics Inc.|
|Publication status||Published - 2015 Dec 31|
|Event||International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece|
Duration: 2015 Mar 20 → 2015 Mar 23
|Name||AIP Conference Proceedings|
|Other||International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015|
|Period||15/3/20 → 15/3/23|
Bibliographical notePublisher Copyright:
© 2015 AIP Publishing LLC.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)