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

automatic

  • 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