Jobex: Structure Optimization and Molecular Dynamics

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[1] structure optimisation with newish g-xtb executable

[2] Using g-xtb for geometry optimizations in Turbomole

[3] Periodic optimization using hybrid functional

[4] Jobex increases the energy from reference geometrical minimum

[5] Very slow RDGRAD

[6] Synchronous optimization

[7] Rdgrad error for system with near-linear dependency

[8] x2t works incorrectly

[9] Help with Setting Up Surface Hopping MD Calculations

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