properties controls in .oqp

.oqp control reference

Use canonical routes and controls in input files. Raw names identify implementation storage. A control without an accepted canonical spelling is not available in .oqp files.

The properties section requests properties and selects state indices for gradient-like workflows.

Keywords

scf_prop

Canonical input call: properties(scf_prop=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	comma-separated string list
Default	empty (no SCF properties)
Values	el_mom, mulliken, lowdin, resp, nmr, acid
Used by	SCF property driver

Requests SCF properties. Properties are opt-in: a property is computed only when listed here, and only requested properties are written to the JSON reference and regression-tested. Available analyses:

• el_mom — electric dipole (and moments); the dipole (a.u.) is exposed as dipole in get_results().
• mulliken / lowdin — Mulliken / Löwdin atomic partial charges, exposed as mulliken_charges / lowdin_charges.
• resp — RESP/ESP-fitted atomic charges, exposed as resp_charges.
• nmr — isotropic NMR shielding (nmr_shielding).
• acid — ACID and induced-current-density cubes. Built from the GIAO magnetic density response, so it requires nmr as well and nmr_gauge=giao, and must be listed after nmr. See ACID Current-Density Maps.

rhf/6-31g* properties(scf_prop="el_mom,mulliken,lowdin,resp")
geom="molecule.xyz"

Behavior change

scf_prop previously defaulted to el_mom,mulliken. It now defaults to empty so population/moment analysis runs only on request and properties are not added to every reference. Request them explicitly to restore the old output.

nmr_gauge

Canonical input call: properties(nmr_gauge=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	string
Default	cgo
Values	cgo, giao
Used by	NMR shielding

Selects the NMR gauge formulation. cgo is the common-gauge-origin formulation and is limited to closed-shell RHF in the input checker. Use giao for open-shell UHF/ROHF NMR shielding where supported.

acid_spacing

Canonical input call: properties(acid_spacing=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	float
Default	0.2
Units	bohr
Used by	scf_prop=acid

Grid spacing of the ACID and current-density cubes. Must be finite and positive. The cube size grows as the cube of the inverse spacing, so coarsen this for a quick look at a large molecule.

acid_padding

Canonical input call: properties(acid_padding=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	float
Default	5.0
Units	bohr
Used by	scf_prop=acid

Padding added around the molecular bounding box for the ACID cube grid. Must be finite and non-negative.

rhf/6-31g* properties(scf_prop="nmr,acid",nmr_gauge=giao,acid_spacing=0.5,acid_padding=3.0)
geom="molecule.xyz"

td_prop

Canonical input call: properties(td_prop=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	boolean
Default	False
Used by	response-state property placeholder

Requests TD properties. The current input checker warns that this is not part of the documented production surface.

grad

Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.

Field	Value
Type	integer list
Default	0
Used by	runtype=grad and state-specific gradients

Selects gradient states. HF/DFT gradients use state 0. Ordinary TDHF/TDDFT state 1 is the first excited state. SF-TDDFT and MRSF-TDDFT state 1 is the lowest spin-flip/MRSF target state, which can be the multiconfigurational ground state. UMRSF-TDDFT numbers its roots the same way, within the response manifold selected by tdhf.multiplicity: with multiplicity=1, state 1 is S0 and state 2 is S1; with multiplicity=3, state 1 is the lowest triplet response root. In Python, prefer job.workflow.gradient(state=...); it maps to this input-file keyword.

Example:

tdhf(nstate=3)/6-31g* grad(S3)
geom="molecule.xyz"

nac

Canonical input call: properties(nac=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	string
Default	empty
Used by	legacy NAC/property requests

Legacy property-level NAC request. The current NAC and NACME workflows should prefer the nac.states keyword.

export

Canonical input call: properties(export=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	boolean
Default	False
Used by	data export

Requests export of selected computed data where supported.

title

Canonical input call: properties(title=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	string
Default	empty
Used by	output labeling

Optional output title.

back_door

Canonical input call: properties(back_door=VALUE); VALUE is a placeholder for the documented value.

Field	Value
Type	boolean
Default	False
Used by	developer/debug paths

Developer/debug option. Leave false for production calculations.

Scientific references

Vibrational and magnetic properties; Excited-state analysis and ionization.