{#
software = "adf"
jobtype = "sp"
requires = ["basis_set", "functional", "method_class", "charge", "Molecule"]
description = "Single point energy"
#}
AMS_JOBNAME={{ name }} $AMSBIN/ams <<eor

Task SinglePoint

Engine ADF
	title {{ name }}

	BASIS
		TYPE {{ basis_set }}
		CreateOutput yes
	end

	Symmetry NoSym
		Dependency
	end

	XC
		{{ method_class }} {{ functional }}
		Dispersion Grimme3 BJDAMP
	end

	Beckegrid
		Quality verygood
	end

EndEngine

System
	atoms
{{ print_coords(molecule=Molecule) }}
	end
		Charge {{ charge }}
	end

eor
