Jaguar Keyword Index by Topic
Index of keywords by the help topic in which they are defined. Click the topic to open the topic at the top. Click the dropdown and a keyword to go to the keyword in the topic.
See Jaguar Keyword Index By Section for keywords organized by section.
See Jaguar Alphabetical Keyword Index for keywords organized alphabetically.
Atomic Mass Keyword in the Jaguar Input File
Basis Set Keywords in the Jaguar Input File
Basis, Grid, Dealiasing Function, and Charge Usage for Individual Atoms
Covalent Bonding Keyword in the Jaguar Input File
Defining Fragments in the atomic Section in the Jaguar Input File
The dftname Keyword in the Jaguar Input File
Electron Transfer Keywords in the Jaguar Input File
External Methods Keywords in the Jaguar Input File (Machine learning methods and xTB)
File Format Conversion Keywords in the Jaguar Input File
File Output Keywords in the Jaguar Input File
Frequency-Related Keywords in the Jaguar Input File
General Format of the atomic Section of the Jaguar Input File
Geometry Optimization and Transition-State Keywords in the Jaguar Input File
Keywords
- check_min
- check_min_amide
- check_min_eigcut
- check_min_ergtol
- check_min_geotol
- check_min_hb_lim
- check_min_hb_tar
- check_min_p_pert
- check_min_p_tol
- check_min_pert
- check_min_return
- check_min_target
- check_min_update
- constraint_exponent
- die_on_opt_failure
- gconv1
- gconv2
- gconv5
- gconv6
- gconv7
- geoconv_mode
- iaccg
- ifollow
- igeopt
- ignore_displacement_criteria
- ihuptyp
- ilagr
- inhess
- input_hessian
- intopt
- intopt_switch
- intopt_switchfac
- ip472
- iqst
- irefhup
- irfo
- itradj
- itrcut
- itrvec
- maxitg
- needgwd
- ngeorestart
- nhesref
- nmder
- no_mul_hess_redo
- no_mul_imag_freq
- no_mul_nudge_fac
- nofail_lowest_e
- nogas
- nogdiis
- noopta
- nooptr
- nooptt
- nops_opt_switch
- optcoord_newhist
- optcoord_update
- optverdict
- pertnd
- props_each_step
- qstinit
- scale_geoconv
- stop_rxn
- stop_rxn_epsilon
- stop_rxn_kval
- stop_rxn_offset
- stop_rxn_sigma
- tradmn
- tradmx
- tremx
- treok
- trescal
- trgmx
- trust
- ts_vet
- ts_vet_dist_fac0
- ts_vet_dist_fac1
- ts_vet_olap_cut
Geometry Scan Keywords in the Jaguar Input File
Grid and Dealiasing Function Keywords in the Jaguar Input File
The guess and guess_basis Sections of the Jaguar Input File
Initial Guess Keywords in the Jaguar Input File
Intrinsic Reaction Coordinate (IRC) Keywords in the Jaguar Input File
Keywords for SCF Methods in the Jaguar Input File
Keywords
- allow_scf_failure
- cut20
- dconv
- econv
- fdtemp
- huge_diis
- iacc
- iacscf
- icanorb
- ichange
- iconv
- idelta_scf
- idenavg
- ifdtherm
- istavg
- iteravg
- itwice
- iuhf
- iusediffuse
- jksep
- large_diis
- lastwv
- maxdiis
- maxit
- ncanorb
- newcon
- noabortscf
- noatcor
- noauto
- nofail
- nops
- nosuper
- noupdat
- retryscf
- scf_nops
- stdiis
- vshift
- wf_stability
- wf_stability_all_geopt_steps
- wf_stability_follow_external
- wf_stability_max_iters
- wf_stability_print_thresh
Keywords in the Jaguar Input File That Specify Physical Properties
LMP2 Keywords in the Jaguar Input File
Localization Keywords in the Jaguar Input File
Memory Use Keywords in the Jaguar Input File
Molecular State Keywords in the Jaguar Input File (Charge and Multiplicity)
NBO Sections of the Jaguar Input File
Orbital Output Keywords in the Jaguar Input File
Other DFT Keywords in the Jaguar Input File
Output Keywords for Each Iteration in the Jaguar Input File
pKa Keywords in the Jaguar Input File
Plotting Keywords in the Jaguar Input File
Properties Keywords in the Jaguar Input File
Relativistic Hamiltonian Keyword in the Jaguar Input File
The relativity Section of the Jaguar Input File
RI-MP2 Keywords in the Jaguar Input File
Solvation Keywords in the Jaguar Input File
Keywords
- epsin
- epsout
- epsout_opt
- esolv0
- garza_solvent_acentric_factor
- garza_solvent_density
- garza_solvent_dielectric
- garza_solvent_expansion_coeff
- garza_solvent_mol_weight
- garza_solvent_rad_of_gyration
- garza_solvent_surface_area
- garza_solvent_volume
- icavity
- isolv
- isolvg
- isotrymax
- isurf
- ivanset
- iwrt_cosmo
- kesep
- maxpbfit
- pbf_after_pcm
- pbf_after_smd
- pbf_boundary_iso
- pbf_boundary_res
- pbf_fem_mxres_cg
- pbf_isodens
- pbf_molsurf_idx
- pbf_molsurf_iso
- pbf_nshells
- pbf_protosph_res
- pbf_radii
- pcm_dcs
- pcm_lebedev_hatom
- pcm_lebedev_heavy
- pcm_model
- pcm_radii
- pcm_smooth_method
- pcm_switch_thresh
- pcm_vdwscale
- radprb
- res_boundary
- res_inner
- res_molsurf
- res_outer
- sconv
- sm8_sola
- sm8_solb
- sm8_solc
- sm8_solg
- sm8_solh
- sm8_soln
- solvation_entropy
- solvent
- solvent_model
Standard Output Keywords in the Jaguar Input File
Symmetry-Related Keywords in the Jaguar Input File
TDDFT and TDHF Keywords in the Jaguar Input File
Units Keywords in the Jaguar Input File
Validation Keywords in the Jaguar Input File
X-ray Related Keywords in the Jaguar Input File
The zvar, zvar2, and zvar3 Sections of the Jaguar Input File