Electronic structure and global options¶

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.

Choose method, functional and basis in the slash route. Geometry and charge are globals. Active-space and correlation controls use their generic exact calls. A schema entry, including tight-binding entries, does not establish distributed or qualified method support; consult the support matrix for the selected release.

Choose the physical model¶

Canonical request	Meaning and constraint
`hf/sto-3g`	HF with STO-3G; omitted primary calculation means energy.
`dft/pbe0/def2-svp`	Functional between model and basis; the internal SCF method remains `hf`.
`mp2(reference=uhf)/sto-3g`	MP2 with an explicitly selected UHF reference. Reference support is method dependent.
`mrsf(nstate=3)/bhhlyp/sto-3g`	Three response roots; use physical labels for a derivative or optimization.

geom="water.xyz" supplies geometry relative to the input file. Inline coordinates use a quoted multiline block. charge=0 is the integer total charge in electron-charge units. mult=1 is the ordinary HF/DFT reference multiplicity (2S+1); MRSF selects its reference automatically. Specify the basis once in the route; a second basis=... must agree.

Minimal canonical input¶

hf/sto-3g scf(conv=1e-8)
geom="H 0 0 0\nH 0 0 0.74"

The geometry is in angstrom. This H2 deck is a parser example, not a reference energy. Additional correlated and active-space schema entries below require the selected release's support matrix; parser vocabulary alone is insufficient.

Exact-source keyword appendix¶

Scientific references¶

HF and DFT; Functionals; Multiconfigurational methods.

Source chain: canonical lowering (pyoqp/oqp/utils/oqp_input.py) → schema conversion (pyoqp/oqp/utils/input_parser.py) → calculation validation (pyoqp/oqp/utils/input_checker.py) → consumer entry point (pyoqp/oqp/library/runfunc.py). Consumer source paths locate the relevant subsystem; they do not prove every listed key is read or executed.

input¶

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`input.charge`	`route / global / primary driver; see concepts`	`int`	`0`
`input.basis`	`route / global / primary driver; see concepts`	`string`	`6-31g*`
`input.library`	`input(library=VALUE)`	`string`	empty
`input.functional`	`route / global / primary driver; see concepts`	`string`	empty
`input.method`	`route / global / primary driver; see concepts`	`string`	`hf`
`input.runtype`	`route / global / primary driver; see concepts`	`string`	`energy`
`input.perf`	`input(perf=VALUE)`	`int`	`1`
`input.verbose`	`input(verbose=VALUE)`	`int`	`1`
`input.system`	`route / global / primary driver; see concepts`	`str`	empty
`input.system2`	`route / global / primary driver; see concepts`	`str`	empty
`input.ispher`	`input(ispher=VALUE)`	`ispher_mode`	`auto`
`input.d4`	`input(d4=VALUE)`	`bool`	`False`
`input.qmmm_flag`	`input(qmmm_flag=VALUE)`	`bool`	`False`
`input.soc_2e`	`input(soc_2e=VALUE)`	`int`	`1`
`input.omp_threads`	`input(omp_threads=VALUE)`	`int`	`0`
## mp2

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`mp2.variant`	`mp2(variant=VALUE)`	`string`	`mp2`
`mp2.transform`	`mp2(transform=VALUE)`	`string`	`auto`
`mp2.same_spin_scale`	`mp2(same_spin_scale=VALUE)`	`float`	`1.0`
`mp2.opposite_spin_scale`	`mp2(opposite_spin_scale=VALUE)`	`float`	`1.0`
## cc

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`cc.maxit`	`cc(maxit=VALUE)`	`int`	`50`
`cc.conv`	`cc(conv=VALUE)`	`float`	`1e-7`
`cc.ndiis`	`cc(ndiis=VALUE)`	`int`	`8`
`cc.nfzc`	`cc(nfzc=VALUE)`	`int`	`0`
`cc.cholesky`	`cc(cholesky=VALUE)`	`string`	`auto`
`cc.cholesky_tol`	`cc(cholesky_tol=VALUE)`	`float`	`1e-10`
`cc.cholesky_direct`	`cc(cholesky_direct=VALUE)`	`string`	`auto`
## cas

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`cas.active_electrons`	`cas(active_electrons=VALUE)`	`int`	`0`
`cas.active_orbitals`	`cas(active_orbitals=VALUE)`	`int`	`0`
`cas.frozen_core`	`cas(frozen_core=VALUE)`	`int`	`0`
`cas.active_orbital_indices`	`cas(active_orbital_indices=VALUE)`	`iarray`	empty
`cas.core_orbital_indices`	`cas(core_orbital_indices=VALUE)`	`iarray`	empty
`cas.orbital_source`	`cas(orbital_source=VALUE)`	`string`	`rhf`
`cas.orbital_file`	`cas(orbital_file=VALUE)`	`str`	empty
`cas.localize`	`cas(localize=VALUE)`	`string`	`none`
`cas.sort_orbitals`	`cas(sort_orbitals=VALUE)`	`string`	`energy`
`cas.max_det`	`cas(max_det=VALUE)`	`int`	`5000`
`cas.max_memory`	`cas(max_memory=VALUE)`	`int`	`2048`
## ci

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`ci.nroot`	`ci(nroot=VALUE)`	`int`	`1`
`ci.solver`	`ci(solver=VALUE)`	`string`	`auto`
`ci.eig_tol`	`ci(eig_tol=VALUE)`	`float`	`1.0e-10`
`ci.davidson_maxiter`	`ci(davidson_maxiter=VALUE)`	`int`	`100`
`ci.davidson_subspace`	`ci(davidson_subspace=VALUE)`	`int`	`0`
`ci.integral_backend`	`ci(integral_backend=VALUE)`	`string`	`native`
`ci.integral_cutoff`	`ci(integral_cutoff=VALUE)`	`float`	`5.0e-11`
`ci.spin_adapted`	`ci(spin_adapted=VALUE)`	`bool`	`False`
`ci.target_spin`	`ci(target_spin=VALUE)`	`string`	`any`
`ci.root_tracking`	`ci(root_tracking=VALUE)`	`string`	`energy`
`ci.print_ci_vectors`	`ci(print_ci_vectors=VALUE)`	`bool`	`False`
`ci.ci_print_threshold`	`ci(ci_print_threshold=VALUE)`	`float`	`5.0e-2`
`ci.save_ci_vectors`	`ci(save_ci_vectors=VALUE)`	`bool`	`False`
`ci.save_rdm`	`ci(save_rdm=VALUE)`	`bool`	`False`
`ci.irrep`	`ci(irrep=VALUE)`	`string`	`any`
`ci.irrep_min_purity`	`ci(irrep_min_purity=VALUE)`	`float`	`0.5`
## casscf

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`casscf.max_macro_iterations`	`casscf(max_macro_iterations=VALUE)`	`int`	`20`
`casscf.root`	`casscf(root=VALUE)`	`int`	`0`
`casscf.converger`	`casscf(converger=VALUE)`	`string`	`trah`
`casscf.hessian`	`casscf(hessian=VALUE)`	`string`	`fd`
`casscf.ah_start_trust_radius`	`casscf(ah_start_trust_radius=VALUE)`	`float`	`0.2`
`casscf.ah_max_trust_radius`	`casscf(ah_max_trust_radius=VALUE)`	`float`	`0.0`
`casscf.ah_min_trust_radius`	`casscf(ah_min_trust_radius=VALUE)`	`float`	`1.0e-6`
`casscf.ah_max_micro`	`casscf(ah_max_micro=VALUE)`	`int`	`32`
`casscf.ah_max_rejects`	`casscf(ah_max_rejects=VALUE)`	`int`	`6`
`casscf.ah_saddle_curv_tol`	`casscf(ah_saddle_curv_tol=VALUE)`	`float`	`2.5e-2`
`casscf.ah_saddle_egain_tol`	`casscf(ah_saddle_egain_tol=VALUE)`	`float`	`1.0e-3`
`casscf.diis_space`	`casscf(diis_space=VALUE)`	`int`	`8`
`casscf.diis_start`	`casscf(diis_start=VALUE)`	`int`	`2`
`casscf.auto_stagnation`	`casscf(auto_stagnation=VALUE)`	`int`	`3`
`casscf.gradient_norm_tol`	`casscf(gradient_norm_tol=VALUE)`	`float`	`1.0e-6`
`casscf.gradient_state`	`casscf(gradient_state=VALUE)`	`string`	`averaged`
`casscf.zvector_tol`	`casscf(zvector_tol=VALUE)`	`float`	`1.0e-8`
`casscf.zvector_degeneracy_tol`	`casscf(zvector_degeneracy_tol=VALUE)`	`float`	`1.0e-8`
`casscf.energy_decrease_tol`	`casscf(energy_decrease_tol=VALUE)`	`float`	`1.0e-10`
`casscf.step_norm_tol`	`casscf(step_norm_tol=VALUE)`	`float`	`1.0e-8`
`casscf.max_rotation_norm`	`casscf(max_rotation_norm=VALUE)`	`float`	`2.0e-1`
`casscf.optimizer`	`casscf(optimizer=VALUE)`	`string`	`newton`
`casscf.level_shift`	`casscf(level_shift=VALUE)`	`float`	`1.0e-3`
`casscf.canonicalize`	`casscf(canonicalize=VALUE)`	`bool`	`True`
`casscf.max_function_evaluations`	`casscf(max_function_evaluations=VALUE)`	`int`	`0`
`casscf.grad_step`	`casscf(grad_step=VALUE)`	`float`	`1.0e-3`
`casscf.grad_guess`	`casscf(grad_guess=VALUE)`	`string`	`cold`
`casscf.grad_gap_warn`	`casscf(grad_gap_warn=VALUE)`	`float`	`1.0e-5`
`casscf.grad_ranks_per_group`	`casscf(grad_ranks_per_group=VALUE)`	`int`	`0`
`casscf.diagnostic_report`	`casscf(diagnostic_report=VALUE)`	`bool`	`False`
`casscf.diagnostic_report_file`	`casscf(diagnostic_report_file=VALUE)`	`str`	empty
`casscf.diagnostic_root`	`casscf(diagnostic_root=VALUE)`	`int`	`0`
`casscf.diagnostic_max_iterations`	`casscf(diagnostic_max_iterations=VALUE)`	`int`	`1`
`casscf.diagnostic_gradient_norm_tol`	`casscf(diagnostic_gradient_norm_tol=VALUE)`	`float`	`1.0e-8`
`casscf.diagnostic_max_rotation_norm`	`casscf(diagnostic_max_rotation_norm=VALUE)`	`float`	`5.0e-2`
`casscf.diagnostic_benchmark_reference_file`	`casscf(diagnostic_benchmark_reference_file=VALUE)`	`str`	empty
`casscf.diagnostic_benchmark_tolerance`	`casscf(diagnostic_benchmark_tolerance=VALUE)`	`float`	`1.0e-5`
`casscf.diagnostic_benchmark_required`	`casscf(diagnostic_benchmark_required=VALUE)`	`bool`	`False`
## fci

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`fci.nroot`	`fci(nroot=VALUE)`	`int`	`1`
`fci.active_electrons`	`fci(active_electrons=VALUE)`	`int`	`0`
`fci.active_orbitals`	`fci(active_orbitals=VALUE)`	`int`	`0`
`fci.frozen_core`	`fci(frozen_core=VALUE)`	`int`	`0`
`fci.max_det`	`fci(max_det=VALUE)`	`int`	`5000`
`fci.max_memory`	`fci(max_memory=VALUE)`	`int`	`2048`
`fci.eig_tol`	`fci(eig_tol=VALUE)`	`float`	`1.0e-10`
`fci.integral_backend`	`fci(integral_backend=VALUE)`	`string`	`native`
`fci.integral_cutoff`	`fci(integral_cutoff=VALUE)`	`float`	`5.0e-11`
`fci.solver`	`fci(solver=VALUE)`	`string`	`auto`
`fci.davidson_maxiter`	`fci(davidson_maxiter=VALUE)`	`int`	`100`
`fci.davidson_subspace`	`fci(davidson_subspace=VALUE)`	`int`	`0`
`fci.print_ci_vectors`	`fci(print_ci_vectors=VALUE)`	`bool`	`False`
`fci.ci_print_threshold`	`fci(ci_print_threshold=VALUE)`	`float`	`5.0e-2`
`fci.save_ci_vectors`	`fci(save_ci_vectors=VALUE)`	`bool`	`False`
`fci.save_rdm`	`fci(save_rdm=VALUE)`	`bool`	`False`
`fci.target_spin`	`fci(target_spin=VALUE)`	`string`	`any`
`fci.irrep`	`fci(irrep=VALUE)`	`string`	`any`
`fci.irrep_min_purity`	`fci(irrep_min_purity=VALUE)`	`float`	`0.5`
## pt2

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`pt2.variant`	`pt2(variant=VALUE)`	`string`	`auto`
`pt2.reference`	`pt2(reference=VALUE)`	`string`	`casscf`
`pt2.h0`	`pt2(h0=VALUE)`	`string`	empty
`pt2.contraction`	`pt2(contraction=VALUE)`	`string`	empty
`pt2.frozen`	`pt2(frozen=VALUE)`	`string`	`auto`
`pt2.multistate`	`pt2(multistate=VALUE)`	`string`	`auto`
`pt2.xms`	`pt2(xms=VALUE)`	`bool`	`False`
`pt2.ipea_shift`	`pt2(ipea_shift=VALUE)`	`float`	`0.0`
`pt2.imaginary_shift`	`pt2(imaginary_shift=VALUE)`	`float`	`0.0`
`pt2.level_shift`	`pt2(level_shift=VALUE)`	`float`	`0.0`
`pt2.edshft`	`pt2(edshft=VALUE)`	`float`	`0.0`
`pt2.engine`	`pt2(engine=VALUE)`	`string`	`auto`
`pt2.max_terms`	`pt2(max_terms=VALUE)`	`int`	`30000000`
`pt2.nproc`	`pt2(nproc=VALUE)`	`int`	`0`
`pt2.gradient`	`pt2(gradient=VALUE)`	`string`	`auto`
`pt2.grad_step`	`pt2(grad_step=VALUE)`	`float`	`1.0e-3`
`pt2.grad_guess`	`pt2(grad_guess=VALUE)`	`string`	`cold`
`pt2.grad_gap_warn`	`pt2(grad_gap_warn=VALUE)`	`float`	`1.0e-5`
`pt2.grad_ranks_per_group`	`pt2(grad_ranks_per_group=VALUE)`	`int`	`0`
`pt2.denominator_cutoff`	`pt2(denominator_cutoff=VALUE)`	`float`	`1.0e-10`
`pt2.intruder_threshold`	`pt2(intruder_threshold=VALUE)`	`float`	`1.0e-6`
`pt2.nroot`	`pt2(nroot=VALUE)`	`int`	`0`
`pt2.target_roots`	`pt2(target_roots=VALUE)`	`iarray`	empty
`pt2.max_memory`	`pt2(max_memory=VALUE)`	`int`	`2048`
`pt2.semi_canonical`	`pt2(semi_canonical=VALUE)`	`bool`	`True`
`pt2.save_amplitudes`	`pt2(save_amplitudes=VALUE)`	`bool`	`False`
`pt2.print_amplitudes`	`pt2(print_amplitudes=VALUE)`	`bool`	`False`
`pt2.amplitude_threshold`	`pt2(amplitude_threshold=VALUE)`	`float`	`1.0e-2`
`pt2.reference_report`	`pt2(reference_report=VALUE)`	`bool`	`False`
`pt2.reference_report_file`	`pt2(reference_report_file=VALUE)`	`str`	empty
`pt2.benchmark_reference_file`	`pt2(benchmark_reference_file=VALUE)`	`str`	empty
`pt2.benchmark_tolerance`	`pt2(benchmark_tolerance=VALUE)`	`float`	`1.0e-4`
`pt2.benchmark_required`	`pt2(benchmark_required=VALUE)`	`bool`	`False`
## state_average

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`state_average.enabled`	`state_average(enabled=VALUE)`	`bool`	`False`
`state_average.weights`	`state_average(weights=VALUE)`	`farray`	`1.0`
`state_average.nstate`	`state_average(nstate=VALUE)`	`int`	`0`
`state_average.target_roots`	`state_average(target_roots=VALUE)`	`iarray`	empty
`state_average.equal_weights`	`state_average(equal_weights=VALUE)`	`bool`	`True`
`state_average.spin_blocks`	`state_average(spin_blocks=VALUE)`	`string`	`diagnostic`
`state_average.root_tracking`	`state_average(root_tracking=VALUE)`	`string`	`overlap`
## dftb

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`dftb.backend`	`dftb(backend=VALUE)`	`string`	`native`
`dftb.type`	`route / global / primary driver; see concepts`	`string`	`auto`
`dftb.parameter_path`	`dftb(parameter_path=VALUE)`	`str`	empty
`dftb.library_path`	`dftb(library_path=VALUE)`	`str`	empty
`dftb.executable`	`dftb(executable=VALUE)`	`str`	empty
`dftb.scc_tolerance`	`dftb(scc_tolerance=VALUE)`	`float`	`1.0e-8`
`dftb.scc_mixer`	`dftb(scc_mixer=VALUE)`	`string`	`auto`
`dftb.scc_mixing`	`dftb(scc_mixing=VALUE)`	`float`	`0.35`
`dftb.scc_history`	`dftb(scc_history=VALUE)`	`int`	`12`
`dftb.scc_max_step`	`dftb(scc_max_step=VALUE)`	`float`	`0.5`
`dftb.max_scc_iterations`	`dftb(max_scc_iterations=VALUE)`	`int`	`1200`
`dftb.response_tolerance`	`dftb(response_tolerance=VALUE)`	`float`	`1.0e-6`
`dftb.response_max_iterations`	`dftb(response_max_iterations=VALUE)`	`int`	`50`
`dftb.response_max_subspace`	`dftb(response_max_subspace=VALUE)`	`int`	`100`
`dftb.response_solver`	`dftb(response_solver=VALUE)`	`string`	`auto`
`dftb.print_level`	`dftb(print_level=VALUE)`	`int`	`1`
`dftb.state_to_state_spectrum`	`dftb(state_to_state_spectrum=VALUE)`	`bool`	`True`
`dftb.spc`	`dftb(spc=VALUE)`	`float`	`0.5`
`dftb.spc_coco`	`dftb(spc_coco=VALUE)`	`float`	`-999.0`
`dftb.spc_ovov`	`dftb(spc_ovov=VALUE)`	`float`	`-999.0`
`dftb.spc_coov`	`dftb(spc_coov=VALUE)`	`float`	`-999.0`
`dftb.omega`	`dftb(omega=VALUE)`	`float`	`0.3`
`dftb.cam_alpha`	`dftb(cam_alpha=VALUE)`	`float`	`0.0`
`dftb.cam_beta`	`dftb(cam_beta=VALUE)`	`float`	`1.0`
`dftb.lc_gamma`	`dftb(lc_gamma=VALUE)`	`string`	`yukawa`
`dftb.lc_ground_state`	`dftb(lc_ground_state=VALUE)`	`bool`	`False`
`dftb.zvector`	`dftb(zvector=VALUE)`	`bool`	`True`
`dftb.spin_complete`	`dftb(spin_complete=VALUE)`	`bool`	`True`
`dftb.reference_multiplicity`	`route / global / primary driver; see concepts`	`int`	`0`
`dftb.target_multiplicity`	`route / global / primary driver; see concepts`	`int`	`1`
`dftb.reference`	`dftb(reference=VALUE)`	`str`	empty
`dftb.unpaired`	`dftb(unpaired=VALUE)`	`int`	`2`
`dftb.mrsf_shift_oo`	`dftb(mrsf_shift_oo=VALUE)`	`float`	`0.0`
`dftb.mrsf_shift_co`	`dftb(mrsf_shift_co=VALUE)`	`float`	`0.0`
`dftb.mrsf_shift_ov`	`dftb(mrsf_shift_ov=VALUE)`	`float`	`0.0`
`dftb.mrsf_shift_cv`	`dftb(mrsf_shift_cv=VALUE)`	`float`	`0.0`
`dftb.model`	`dftb(model=VALUE)`	`string`	empty
`dftb.c_mrsf`	`dftb(c_mrsf=VALUE)`	`float`	`-1.0`
`dftb.c_mrsf_oo`	`dftb(c_mrsf_oo=VALUE)`	`float`	`-1.0`
`dftb.response_global_hybrid`	`dftb(response_global_hybrid=VALUE)`	`bool`	`False`
`dftb.onsite_exchange_scale`	`dftb(onsite_exchange_scale=VALUE)`	`float`	`0.0`
`dftb.w_scale`	`dftb(w_scale=VALUE)`	`float`	`1.0`
`dftb.response_w_scale`	`dftb(response_w_scale=VALUE)`	`float`	`-1.0`
`dftb.response_omega`	`dftb(response_omega=VALUE)`	`float`	`-1.0`
`dftb.response_cam_alpha`	`dftb(response_cam_alpha=VALUE)`	`float`	`-1.0`
`dftb.response_cam_beta`	`dftb(response_cam_beta=VALUE)`	`float`	`-1.0`
`dftb.onsite_ss`	`dftb(onsite_ss=VALUE)`	`float`	`0.0`
`dftb.onsite_sp`	`dftb(onsite_sp=VALUE)`	`float`	`0.0`
`dftb.onsite_pp`	`dftb(onsite_pp=VALUE)`	`float`	`0.0`
`dftb.timeout`	`dftb(timeout=VALUE)`	`int`	`300`
## xtb

Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.

Raw section.key	Canonical spelling / ownership	Converter	Raw schema default
`xtb.backend`	`unmapped — support not established`	`string`	`native`
`xtb.type`	`unmapped — support not established`	`string`	`auto`
`xtb.parameter_path`	`unmapped — support not established`	`str`	empty
`xtb.library_path`	`unmapped — support not established`	`str`	empty
`xtb.model`	`unmapped — support not established`	`string`	`gfn1`
`xtb.dispersion`	`unmapped — support not established`	`bool`	`True`
`xtb.halogen_bond`	`unmapped — support not established`	`bool`	`True`
`xtb.third_order`	`unmapped — support not established`	`bool`	`True`
`xtb.spin_scale`	`unmapped — support not established`	`float`	`1.0`
`xtb.scc_tolerance`	`unmapped — support not established`	`float`	`1.0e-8`
`xtb.scc_mixer`	`unmapped — support not established`	`string`	`auto`
`xtb.scc_mixing`	`unmapped — support not established`	`float`	`0.35`
`xtb.scc_history`	`unmapped — support not established`	`int`	`12`
`xtb.scc_max_step`	`unmapped — support not established`	`float`	`0.5`
`xtb.max_scc_iterations`	`unmapped — support not established`	`int`	`1200`
`xtb.response_tolerance`	`unmapped — support not established`	`float`	`1.0e-6`
`xtb.response_max_iterations`	`unmapped — support not established`	`int`	`50`
`xtb.response_max_subspace`	`unmapped — support not established`	`int`	`100`
`xtb.response_solver`	`unmapped — support not established`	`string`	`auto`
`xtb.spc`	`unmapped — support not established`	`float`	`0.5`
`xtb.spc_coco`	`unmapped — support not established`	`float`	`-999.0`
`xtb.spc_ovov`	`unmapped — support not established`	`float`	`-999.0`
`xtb.spc_coov`	`unmapped — support not established`	`float`	`-999.0`
`xtb.omega`	`unmapped — support not established`	`float`	`0.3`
`xtb.cam_alpha`	`unmapped — support not established`	`float`	`0.0`
`xtb.cam_beta`	`unmapped — support not established`	`float`	`1.0`
`xtb.lc_gamma`	`unmapped — support not established`	`string`	`ok`
`xtb.lc_ground_state`	`unmapped — support not established`	`bool`	`False`
`xtb.zvector`	`unmapped — support not established`	`bool`	`True`
`xtb.spin_complete`	`unmapped — support not established`	`bool`	`True`
`xtb.reference_multiplicity`	`unmapped — support not established`	`int`	`0`
`xtb.target_multiplicity`	`unmapped — support not established`	`int`	`1`
`xtb.reference`	`unmapped — support not established`	`str`	empty
`xtb.unpaired`	`unmapped — support not established`	`int`	`2`
`xtb.mrsf_shift_oo`	`unmapped — support not established`	`float`	`0.0`
`xtb.mrsf_shift_co`	`unmapped — support not established`	`float`	`0.0`
`xtb.mrsf_shift_ov`	`unmapped — support not established`	`float`	`0.0`
`xtb.mrsf_shift_cv`	`unmapped — support not established`	`float`	`0.0`
`xtb.timeout`	`unmapped — support not established`	`int`	`300`