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 |
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type |
object |
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properties |
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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 {}. |
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type |
string |
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default |
He |
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The job type - single point, optimisation, frequencies etc. |
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default |
SP |
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anyOf |
Single point |
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Calculate at a single geometry |
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default |
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const |
SP |
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Geometry optimisation |
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Optimise the geometry |
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const |
OPT |
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Hessian |
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Calculate harmonic force constants and normal modes |
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const |
FREQ |
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Optimise + vib frequencies |
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Optimise the geometry and then calculate normal modes |
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const |
OPT+FREQ |
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Non-covalent complex |
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const |
INTERACT |
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|
The quantum-chemical method used |
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default |
hf |
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oneOf |
type |
string |
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type |
array |
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items |
type |
string |
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|
The quantum-chemical method used to optimise the geometry |
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oneOf |
type |
string |
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type |
array |
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items |
type |
string |
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|
The Hamiltonian to be used - Schroedinger all-electron, pseudopotential or scalar-relativistic. |
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enum |
AE, PP, DK, DK3 |
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default |
PP |
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Specification of the orbital basis set |
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type |
object |
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properties |
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|
type |
string |
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default |
cc-pVTZ-PP |
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|
type |
object |
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additionalProperties |
type |
string |
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additionalProperties |
False |
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If specified, carry out basis-set extrapolation. Anything that can appear after extrapolate,basis= in Molpro input is accepted. |
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type |
string |
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|
Specification of the orbital basis set for the geometry optimisation |
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type |
object |
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properties |
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|
type |
string |
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default |
cc-pVTZ-PP |
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|
type |
object |
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additionalProperties |
type |
string |
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additionalProperties |
False |
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|
Specification of core correlation |
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type |
string |
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|
Spin multiplicity minus 1, ie twice the spin quantum number |
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type |
integer |
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Overall electrical charge |
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type |
integer |
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default |
0 |
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|
type |
array |
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items |
type |
string |
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uniqueItems |
True |
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|
Types of localised orbitals to be calculated. |
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type |
array |
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items |
enum |
ibo, pipek, nbo, boys |
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uniqueItems |
True |
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Variables to be defined at the start of the job |
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type |
object |
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|
Items for gparam in Molpro input |
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type |
object |
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|
Items for gthresh in Molpro input |
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type |
object |
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Items for gprint in Molpro input |
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type |
object |
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|
Commands for the job_type drivers |
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type |
object |
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Whether geometry is expressed in Angstrom instead of Bohr. |
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type |
boolean |
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Weighting of geometry to define centroid and principal axes. |
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enum |
mass, charge, none |
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default |
mass |
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Whether to use molecular symmetry. |
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enum |
automatic, none |
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default |
automatic |
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Whether density fitting algorithms are to be used where possible. |
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type |
boolean |
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default |
False |
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Arbitrary Molpro commands to appear at the start of the job |
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oneOf |
type |
string |
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type |
array |
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items |
type |
string |
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|
Arbitrary Molpro commands to appear at the end of the job |
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oneOf |
type |
string |
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type |
array |
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items |
type |
string |
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additionalProperties |
False |