Bug #2691
Geometry optimization of the isolated molecule
| Statut: | New | Début: | 05/12/2019 | |
|---|---|---|---|---|
| Priorité: | High | Echéance: | ||
| Assigné à: | Carles Marti | % réalisé: | 0% |
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| Catégorie: | - | Temps passé: | - | |
| Version cible: | - |
Description
The program doesn't notice when the geometry optimization of the isolated molecule doesn't converge. It proceeds to the next step as if the geometry was indeed converged.
Historique
#1 Mis à jour par Carles Marti il y a plus de 5 ans
- Priorité changé de Low à High
The program doesn't notice when geometry optimization doesn't converge. It proceeds to the next step as if the geometry was indeed converged.