JSON schema for input
JSON schema for simplified Molpro input
| 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 | ||||
| 
 | 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 | |||
| 
 | 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 | |||
| 
 | The quantum-chemical method used | |||
| default | hf | |||
| oneOf | type | string | ||
| type | array | |||
| items | type | string | ||
| 
 | The quantum-chemical method used to optimise the geometry | |||
| oneOf | type | string | ||
| type | array | |||
| items | type | string | ||
| 
 | The Hamiltonian to be used - Schroedinger all-electron, pseudopotential or scalar-relativistic. | |||
| enum | AE, PP, DK, DK3 | |||
| default | PP | |||
| 
 | Specification of the orbital basis set | |||
| type | object | |||
| properties | ||||
| 
 | type | string | ||
| default | cc-pVTZ-PP | |||
| 
 | type | object | ||
| additionalProperties | type | string | ||
| additionalProperties | False | |||
| 
 | If specified, carry out basis-set extrapolation. Anything that can appear after extrapolate,basis= in Molpro input is accepted. | |||
| type | string | |||
| 
 | Specification of the orbital basis set for the geometry optimisation | |||
| type | object | |||
| properties | ||||
| 
 | type | string | ||
| default | cc-pVTZ-PP | |||
| 
 | type | object | ||
| additionalProperties | type | string | ||
| additionalProperties | False | |||
| 
 | Specification of core correlation | |||
| type | string | |||
| 
 | Spin multiplicity minus 1, ie twice the spin quantum number | |||
| type | integer | |||
| 
 | Overall electrical charge | |||
| type | integer | |||
| default | 0 | |||
| 
 | type | array | ||
| items | type | string | ||
| uniqueItems | True | |||
| 
 | Types of localised orbitals to be calculated. | |||
| type | array | |||
| items | enum | ibo, pipek, nbo, boys | ||
| uniqueItems | True | |||
| 
 | Variables to be defined at the start of the job | |||
| type | object | |||
| 
 | Items for gparam in Molpro input | |||
| type | object | |||
| 
 | Items for gthresh in Molpro input | |||
| type | object | |||
| 
 | Items for gprint in Molpro input | |||
| type | object | |||
| 
 | Commands for the job_type drivers | |||
| type | object | |||
| 
 | Whether geometry is expressed in Angstrom instead of Bohr. | |||
| type | boolean | |||
| 
 | Weighting of geometry to define centroid and principal axes. | |||
| enum | mass, charge, none | |||
| default | mass | |||
| 
 | Whether to use molecular symmetry. | |||
| enum | , automatic, none | |||
| default | ||||
| 
 | Whether density fitting algorithms are to be used where possible. | |||
| type | boolean | |||
| default | False | |||
| 
 | Arbitrary Molpro commands to appear at the start of the job | |||
| oneOf | type | string | ||
| type | array | |||
| items | type | string | ||
| 
 | Arbitrary Molpro commands to appear at the end of the job | |||
| oneOf | type | string | ||
| type | array | |||
| items | type | string | ||
| additionalProperties | False | |||