Job Name
Calculation	&generate_template_list("xtb", $username)
Method	Hartree-Fock BLYP B3LYP PBE PBE0 ωPBE ωB97X Other
Charge
Multiplicity	Singlet Doublet Triplet Quartet Quintet Sextet
Unrestricted

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Solvent	None Water Acetonitrile Acetone Ether THF Benzene
Optimization convergence	Crude Sloppy Loose Lax Normal Tight Very tight Extreme
AIMD initial optimization
AIMD run time (ps)
AIMD step size (fs)
AIMD ensemble	Constant E / NVE Constant T / NVT
AIMD initial velocities	Thermal / Boltzmann
AIMD temperature (K)
AIMD dump interval (fs)
Second Geometry (job number)
Reaction Path Points

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