xtb

This option controls the xTB calculation options.

Value	An integer
Default	`0`

The total charge of the system.

uhf

Value	An integer
Default	`0`

The number of unpaired electrons.

gfn

Value	`1` The GFN1-xTB Hamiltonian. This is more reliable for inorganic compounds, like metallic clusters or quantum dots.
	`2` The GFN2-xTB Hamiltonian. This is useful for organic molecules.
Default	`2`

Define the xTB Hamiltonian type.

gbsa

Value	`H2O`
	`Acetone`
	`Acetonitrile`
	`Aniline`
	`Benzaldehyde`
	`Benzene`
	`CH2Cl2`
	`CHCl3`
	`CS2`
	`Dioxane`
	`DMF`
	`DMSO`
	`Ether`
	`Ethylacetate`
	`Furane`
	`Hexadecane`
	`Hexane`
	`Nitromethane`
	`Octanol`
	`Phenol`
	`Toluene`
	`THF`
Default	None

The solvent name. If it is not given, the xTB is calculated in the gas phase. Otherwise, generalized Born model will be used to consider solvent effects.