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| geometry_optimization_optg [2025/09/29 07:42] – remark about singlet-triplet case; see issue github 6119 doll | geometry_optimization_optg [2025/09/29 09:05] (current) – [Conical Intersection optimization (CONICAL)] doll | ||
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| - | This second example optimizes the singlet-triplet intersection in $LiH_2(+)$ (ground state is Singlet, excited state is Triplet). Though the optimization works for this example, one has to be careful as the intersection between states of different spin is in general a surface | + | This second example optimizes the singlet-triplet intersection in $LiH_2(+)$ (ground state is Singlet, excited state is Triplet). Though the optimization works for this example, one has to be careful, as the intersection between states of different |
| <code - examples/ | <code - examples/ | ||