Detailed .oqp controls

This stable URL now indexes canonical controls only. Use the primary keyword reference for routes, physical states and driver ownership. Raw schema metadata explains implementation defaults; it is not another input-file format.

How to Read an Entry

Each keyword entry uses the same structure:

Field	Meaning
Type	The parsed value type used by OpenQP.
Default	The value inserted when the keyword is omitted.
Values	Allowed or commonly used values. If validation enforces a finite set, that set is listed.
Used by	The workflows or code paths that normally read the keyword.
Description	The practical meaning of the keyword.
Notes	Interactions with other keywords, limitations, and common mistakes.

Boolean keywords accept ordinary true/false spellings such as true, false, yes, no, 1, and 0 unless a keyword documents a narrower set.

Internal state indices are workflow dependent. HF/DFT reference-state properties use state 0. Ordinary TDHF/TDDFT state 1 means the first excited state. SF-TDDFT and MRSF-TDDFT internal state 1 means the lowest response target. The .oqp format hides that offset: MRSF uses physical S0, T0, and Q0, while SF uses root=1. See .oqp input.

Method background and literature pointers are collected in References. The keyword pages link there for MRSF-TDDFT, MP2, SOC, scalar relativistic correction, and PCM/ddX rather than repeating full bibliographies inside each keyword entry.

Section Index

Section	Purpose
input	Global calculation setup, geometry, run type, AO convention, threading.
d4	Complete explicit DFT-D4 rational-damping parameter set.
guess	Initial orbitals, restart files, and MO swaps.
scf	Reference type, convergence controls, pFON, TRAH, fallback manager.
mp2	Standalone MP2 spin-scaling controls.
cc	Coupled-cluster frozen core and solver controls.
fci	Full-CI active-space and eigensolver controls.
cas	CAS orbital partition shared by CASCI, CASSCF, and PT2.
ci	Active-space CI eigensolver controls.
casscf	CASSCF orbital-optimization controls.
state_average	State-averaged CASSCF roots and weights.
pt2	CASPT2, NEVPT2, and QDPT controls.
dftgrid	DFT quadrature and hybrid/range-separated functional controls.
tdhf	TDHF/TDDFT/SF/MRSF/UMRSF response settings.
md	Nonadiabatic surface-hopping molecular dynamics (runtype=namd), including experimental SOC-NAMD.
NAMD advanced controls	Custom schemes, diagnostic criteria, electronic-structure continuity, restart, and SOC-specific controls.
qmmm	Hybrid QM/MM setup: QM region, force field, ESPF embedding, and link atoms.
flexible	FlexiBLE boundary that keeps QM and MM solvent molecules apart in QM/MM NAMD.
odp	One-dimensional-projection (ODP) umbrella window for NAMD; windows are combined with WHAM.
properties	Gradients, NMR, export, and property requests.
hess	Hessian, frequency, and thermochemistry controls.
nac	NAC and NACME state-pair controls.
ekt	MRSF-EKT IP/EA channel selection.
optimize	Target state and optimization convergence controls.
oqp	Native optimizer controls.
geometric	API-only geomeTRIC controls; unavailable in canonical input.
neb	Canonical NEB endpoints and native controls; API-only alternatives are marked.
pcm	Reference-SCF PCM/ddX settings.
symmetry	Point-group metadata and optional symmetry reductions.
json	Advanced JSON/restart metadata used by internal interfaces.
tests	Regression-test expectation controls.

Documentation Rule

When an OpenQP pull request changes a default, accepted value, validation rule, or workflow scope, update the matching keyword page in this documentation repository before the next release.