Canonical source inventory¶

Source access and public downloads

Repository paths identify files in the licensed engine source; they are not public downloads. For freely downloadable .oqp inputs and results, see Worked Examples.

Source: gateway project 17, engine 1.3.1, commit 05361a3cc99fbad3da557084e41e21e690e5a27e. This parser reference is pinned to source version 1.3.1; it does not expand the capabilities of an installed 1.3.0 engine.

Generated by tools/canonical_keywords.py. Every raw schema key is classified, including keys without a canonical spelling. Types and defaults here are raw schema values; ranges, effective defaults and calculation restrictions remain in the detailed references.

Ownership	Keys
generic	386
intentional_forbidden	1
legacy_only	20
route_driver	175
unmapped	39

Unmapped entries are audit gaps. They are not silently accepted as generic calls or promoted to supported product features. Generic entries pass the same section/key onward; route/driver entries require semantic translation.

Topic	Reference
Electronic structure and global options	Electronic structure and global options
SCF, initial orbitals and quadrature	SCF, initial orbitals and quadrature
Excited states, MRSF and properties	Excited states, MRSF and properties
Optimization and derivatives	Optimization and derivatives
Molecular and nonadiabatic dynamics	Molecular and nonadiabatic dynamics
QM/MM and boundary controls	QM/MM and boundary controls
Environment and execution	Environment and execution

Complete primary-driver option vocabulary¶

State labels are handled separately. An option listed below may still be rejected by model, state, value or combination checks. The public opt spelling maps to the parser's optimize driver.

Driver	Accepted option names (before semantic restrictions)
`bp`	`align`, `clean`, `dx`, `nproc`, `restart`, `type`
`data`	`export`, `nmr_gauge`, `scf_prop`, `soc`, `td_prop`, `title`
`ekt`	`ea`, `ip`
`energy`	none
`grad`	`export`, `td_prop`, `title`
`hess`	`clean`, `dx`, `nproc`, `read`, `restart`, `symmetry_unique`, `temperature`, `type`
`irc`	`direction`, `gtol`, `hessian`, `irc_step`, `maxit`, `step`
`md`	`dt`, `energy_file`, `ensemble`, `friction`, `mo_reuse`, `nstep`, `restart`, `restart_file`, `restart_interval`, `rng_stream`, `seed`, `snapshot`, `snapshot_interval`, `temperature`, `thermostat`, `trajectory_file`, `trajectory_interval`, `velocity`
`meci`	`algorithm`, `alpha`, `auto_recovery`, `beta_schedule`, `coordsys`, `delta_beta`, `energy_gap`, `energy_shift`, `gap`, `gap_sigma`, `gap_weight`, `init_scf`, `max_grad`, `max_step`, `maxit`, `meci_search`, `pen_alpha`, `pen_delta`, `pen_incre`, `pen_jump`, `pen_sigma`, `recovery_maxit`, `recovery_trust`, `rmsd_grad`, `rmsd_step`, `sigma`, `trust`, `trust_max`
`mecp`	`algorithm`, `alpha`, `auto_recovery`, `coordsys`, `energy_gap`, `energy_shift`, `gap`, `gap_sigma`, `gap_weight`, `init_scf`, `max_grad`, `max_step`, `maxit`, `mecp_search`, `pen_alpha`, `pen_incre`, `pen_sigma`, `recovery_maxit`, `recovery_trust`, `rmsd_grad`, `rmsd_step`, `sigma`, `trust`, `trust_max`
`mep`	`gtol`, `maxit`, `mep_step`, `points`, `step`
`nac`	`align`, `clean`, `dx`, `nproc`, `restart`, `type`
`nacme`	`align`, `dt`
`namd`	`active`, `ba_gap_max`, `continuation_checkpoint`, `continuation_trajectory`, `continuity`, `decoherence`, `disc_rescale`, `disc_substeps`, `disc_tol`, `dt`, `dt_adaptive`, `dt_min`, `dx_max`, `econs`, `edc_c`, `energy_file`, `ensemble`, `first_hop_step`, `friction`, `frustrated`, `grad_wthr`, `init_state`, `init_temp`, `mo_reuse`, `nacme_check`, `nacme_policy`, `nacme_policy_abs_tol`, `nacme_policy_consecutive`, `nacme_policy_invariant_tol`, `nacme_policy_rel_tol`, `nstep`, `nve_policy`, `nve_policy_abs_tol`, `nve_policy_consecutive`, `nve_policy_step_tol`, `nve_policy_transition_tol`, `ref_follow`, `ref_switch_rescale`, `rescale`, `restart`, `restart_file`, `restart_interval`, `rng_stream`, `scf_fail`, `scf_guess_retry`, `seed`, `snapshot`, `snapshot_interval`, `soc`, `soc_basis`, `soc_du_dt_corr`, `soc_tdc_grad_corr`, `somo_tol`, `state_check`, `state_tol`, `substep`, `tdc`, `temperature`, `thermostat`, `thermostat_friction`, `thermostat_temperature`, `thrshe`, `trajectory_file`, `trajectory_interval`, `trivial`, `trivial_thresh`, `velocity`
`neb`	`align`, `climb`, `climb_fmax`, `dt`, `end_fmax`, `fmax`, `frms`, `images`, `interpolation`, `maxit`, `maxmove`, `neb_dt`, `nimage`, `opt_ends`, `output`, `product`, `spring`
`opt`	`auto_recovery`, `coordsys`, `energy_shift`, `freeze`, `gpr_history`, `gpr_length_scale`, `hessian_update`, `init_scf`, `max_grad`, `max_step`, `maxit`, `model_hessian`, `qmmm_active`, `qmmm_freeze`, `qmmm_output`, `qmmm_radius`, `recovery_maxit`, `recovery_trust`, `rmsd_grad`, `rmsd_step`, `trust`, `trust_max`
`prop`	`export`, `nmr_gauge`, `scf_prop`, `soc`, `td_prop`, `title`
`soc`	`ns`, `nt`, `soc_2e`
`tci`	`auto_recovery`, `coordsys`, `energy_gap`, `energy_shift`, `gap_weight`, `init_scf`, `max_grad`, `max_step`, `maxit`, `pen_alpha`, `pen_incre`, `pen_sigma`, `recovery_maxit`, `recovery_trust`, `rmsd_grad`, `rmsd_step`, `trust`, `trust_max`
`thermo`	`clean`, `dx`, `nproc`, `read`, `restart`, `temperature`, `type`
`ts`	`auto_recovery`, `coordsys`, `energy_shift`, `follow`, `gpr_history`, `gpr_length_scale`, `guess`, `hessian`, `hessian_update`, `init_scf`, `max_grad`, `max_step`, `maxit`, `model_hessian`, `product`, `recovery_maxit`, `recovery_trust`, `rmsd_grad`, `rmsd_step`, `search`, `trust`, `trust_max`

Top-level aliases¶

Accepted spelling	Normalized option
`geom`	`geom`
`geometry`	`geom`
`system`	`geom`
`geom2`	`geom2`
`geometry2`	`geom2`
`system2`	`geom2`
`charge`	`charge`
`mult`	`mult`
`multiplicity`	`mult`
`basis`	`basis`
`functional`	`functional`
`library`	`library`
`ispher`	`ispher`
`perf`	`perf`
`d4`	`d4`
`qmmm`	`qmmm_flag`
`qmmm_flag`	`qmmm_flag`
`omp_threads`	`omp_threads`
`threads`	`omp_threads`
`verbose`	`verbose`

Route aliases¶

Accepted parser spellings are not a release support matrix.

Accepted spelling	Normalized model
`cas-ci`	`casci`
`cas-pt2`	`caspt2`
`cas-scf`	`casscf`
`casci`	`casci`
`caspt2`	`caspt2`
`casscf`	`casscf`
`ccsd`	`ccsd`
`ccsd-t`	`ccsd_t`
`ccsd_t`	`ccsd_t`
`ccsdt`	`ccsd_t`
`cis`	`tda-hf`
`dft`	`dft`
`dftb`	`dftb`
`dftb-nonscc`	`dftb0`
`dftb-noscc`	`dftb0`
`dftb0`	`dftb0`
`fci`	`fci`
`full-ci`	`fci`
`fullci`	`fci`
`hf`	`hf`
`ks-dft`	`dft`
`mcqdpt`	`mcqdpt2`
`mcqdpt2`	`mcqdpt2`
`mp2`	`mp2`
`mr-mp2`	`mrmp2`
`mrmp2`	`mrmp2`
`mrsf`	`mrsf`
`mrsf-dftb`	`mrsf-dftb`
`mrsf-tddft`	`mrsf`
`mrsf-tddftb`	`mrsf-dftb`
`mrsf-tdhf`	`mrsf-hf`
`mrsftddft`	`mrsf`
`ms-caspt2`	`ms-caspt2`
`mscaspt2`	`ms-caspt2`
`nev-pt2`	`nevpt2`
`nevpt2`	`nevpt2`
`rhf`	`rhf`
`rks`	`rks`
`rohf`	`rohf`
`roks`	`roks`
`sa-casscf`	`sa-casscf`
`sacasscf`	`sa-casscf`
`sc-nevpt2`	`sc-nevpt2`
`scnevpt2`	`sc-nevpt2`
`sf`	`sf`
`sf-dftb`	`sf-dftb`
`sf-tddft`	`sf`
`sf-tddftb`	`sf-dftb`
`sf-tdhf`	`sf-hf`
`sftddft`	`sf`
`sftddftb`	`sf-dftb`
`td-dft`	`tddft`
`td-dftb`	`tddftb`
`tda`	`tda`
`tda-dftb`	`tda-dftb`
`tda-tddftb`	`tda-dftb`
`tda-tdhf`	`tda-hf`
`tddft`	`tddft`
`tddftb`	`tddftb`
`tddftb-tda`	`tda-dftb`
`tdhf`	`tdhf`
`uhf`	`uhf`
`uks`	`uks`
`umrsf`	`umrsf`
`umrsf-tddft`	`umrsf`
`umrsf-tdhf`	`umrsf-hf`
`umrsftddft`	`umrsf`
`xmcqdpt`	`xmcqdpt2`
`xmcqdpt2`	`xmcqdpt2`
`xms-caspt2`	`xms-caspt2`
`xmscaspt2`	`xms-caspt2`