JSON schema for input

JSON schema for simplified Molpro input

https://www.molpro.net/schema/molpro_input.json
Structured input for Molpro that covers the case of a single ansatz, with a given basis set at a given geometry. All fields are optional, with reasonable defaults, although at least geometry, method and basis will normally be specified
type	object
properties
geometry	The geometry, in any form that Molpro will accept. If the value is the name of a readable file, that file will be the source of the geometry specification; otherwise, the value will be interpreted directly, with or without enclosing {}.
	type	string
	default	He
job_type	The job type - single point, optimisation, frequencies etc.
	default	SP
	anyOf	Single point
		Calculate at a single geometry
		default
		const	SP
		Geometry optimisation
		Optimise the geometry
		const	OPT
		Hessian
		Calculate harmonic force constants and normal modes
		const	FREQ
		Optimise + vib frequencies
		Optimise the geometry and then calculate normal modes
		const	OPT+FREQ
		Non-covalent complex
		const	INTERACT
method	The quantum-chemical method used
	default	hf
	oneOf	type	string
		type	array
		items	type	string
geometry_method	The quantum-chemical method used to optimise the geometry
	oneOf	type	string
		type	array
		items	type	string
hamiltonian	The Hamiltonian to be used - Schroedinger all-electron, pseudopotential or scalar-relativistic.
	enum	AE, PP, DK, DK3
	default	PP
basis	Specification of the orbital basis set
	type	object
	properties
	default	type	string
		default	cc-pVTZ-PP
	elements	type	object
		additionalProperties	type	string
	additionalProperties	False
extrapolate	If specified, carry out basis-set extrapolation. Anything that can appear after extrapolate,basis= in Molpro input is accepted.
	type	string
geometry_basis	Specification of the orbital basis set for the geometry optimisation
	type	object
	properties
	default	type	string
		default	cc-pVTZ-PP
	elements	type	object
		additionalProperties	type	string
	additionalProperties	False
core_correlation	Specification of core correlation
	type	string
spin	Spin multiplicity minus 1, ie twice the spin quantum number
	type	integer
charge	Overall electrical charge
	type	integer
	default	0
properties	type	array
	items	type	string
	uniqueItems	True
orbitals	Types of localised orbitals to be calculated.
	type	array
	items	enum	ibo, pipek, nbo, boys
	uniqueItems	True
variables	Variables to be defined at the start of the job
	type	object
parameter	Items for gparam in Molpro input
	type	object
threshold	Items for gthresh in Molpro input
	type	object
print	Items for gprint in Molpro input
	type	object
job_type_commands	Commands for the job_type drivers
	type	object
angstrom	Whether geometry is expressed in Angstrom instead of Bohr.
	type	boolean
orientation	Weighting of geometry to define centroid and principal axes.
	enum	mass, charge, none
	default	mass
symmetry	Whether to use molecular symmetry.
	enum	, automatic, none
	default
density_fitting	Whether density fitting algorithms are to be used where possible.
	type	boolean
	default	False
prologue	Arbitrary Molpro commands to appear at the start of the job
	oneOf	type	string
		type	array
		items	type	string
epilogue	Arbitrary Molpro commands to appear at the end of the job
	oneOf	type	string
		type	array
		items	type	string
additionalProperties	False