Interface for Landau-Zener SH with MNDO program#155
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danielhollas merged 2 commits intomasterfrom Feb 1, 2023
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This interface allows to run LZSH simulations with the OMx methods in the MNDO package. Tested for OM2, OM3, ODM2 and ODM3. Works only for states with the same multiplicity, ISC cannot be described. Contributions Michal Belina and Jan Polena.
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danielhollas
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Jan 26, 2023
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Thanks so much @JanosJiri et al. This is looking great! One important fix (adding an early exit when the MNDO program fails) and couple of very minor comments, feel free to ignore them.
Implemented by Jan Polena. Benchmarked to previous versions.
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Awesome, thanks @JanosJiri et al!
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This interface allows to run LZSH simulations with the OMx methods in the MNDO package. Tested for OM2, OM3, ODM2 and ODM3. Works only for states with the same multiplicity, ISC cannot be described. Contributions Michal Belina and Jan Polena.