| occ, occupation |
string of integers (0,1, or 2) |
occupation numbers (0,1, or 2) for each molecular orbital |
| multp |
integer |
spin multiplicity |
| basissetoverlaplim |
float |
upper threshold at which basis functions with larger overlap are projected out |
| qmmm |
boolean |
option for qmmm calculation: if true, skips calculating repulsion between point charges |
| basis_string |
comma-separated list of numerical atomic filenames |
specifying for each atom a numerical atomic orbital (this is alternative to the specification via the geometry) |
| angstrom, angs |
boolean |
specifies that units in molecular geometry are in angstrom |
| gaussian_basis, gto |
filename(s) with basis set specification or basis set name |
GTO basis set specification. Either basis set if specified, or a comma-separated list is given that specifies for each atom an individual basis set |
| gaussian_basis2, gto2 |
filename(s) with basis set specification or basis set name |
GTO basis set specification. only relevant for project_basis_gto |
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| scattering |
boolean |
triggers elastic photon scattering calculation |
| compton |
boolean |
triggers Compton scattering of photon (Waller-Hartree-approximation) calculation |
| whes |
boolean |
triggers inelastic electron scattering calculation within the Waller-Hartree-approximation |
| PE |
float |
Energy (in eV) of the incomming projectile in scattering calculations. Default = 12 KeV |
| dir |
string |
flag that controls the direction of the incomming projectile in scattering calculations. Accepted values : "x", "y" or "z". Default = z |
| pol |
string |
flag that controls the polarisation of the incomming photon in scattering calculations. Accepted values : "x", "y" or "z". Default = x |
| ionization_dynamics |
boolean |
? |
| auger |
boolean |
triggers Auger-Meitner decay calculation |
| fluorescence, fluo |
boolean |
triggers calculation of fluorescence rates |
| absorption |
boolean |
triggers calculation of oscillator strengths |
| pcs |
boolean |
triggers calculation of core-level photoionization cross sections |
| final_hole |
MO_indices |
specifies the molecular orbitals from where absorption / photoionization should be considered |
| shakeup, shake_up, shake |
boolean |
triggers shake-up analysis (has to be combined with option -pcs) |
| process_ci |
boolean |
triggers calculation of absorption, photoionization, fluorescence, and Auger-Meitner decay calculations based on configuration interaction |
| process_cis |
boolean |
triggers calculation of photoionization, fluorescence, and Auger-Meitner decay calculations based on configuration interaction with additional excitations |
| process_ci_relaxed |
boolean |
triggers calculation of absorption, photoionization, fluorescence, and Auger-Meitner decay calculations based on configuration interaction and using a seperate set of final state orbitals read from the filename wf_relaxed.dat |
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| rmax |
float |
the maximum radius for the atomic grids, default 50 a.u. |
| lmax |
integer |
maximum angular momentum for each atomic grid, default 10 |
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| direct |
boolena |
triggers on-the-fly calculation of two-electron integrals |
| x_type |
string |
exchange functional |
| c_type |
string |
correlation functional |
| lmax_mp |
integer |
maximum angular momebtnum at which the multipole expansion around each atom center at which the Coulomb interaction is truncated |
| scf_max_iter |
integer |
maximum number of SCF iterations, default 100 |
| scf_energy_conv |
float |
SCF energy conversion criterion, default 1e-6 a.u. |
| scf_density_conv |
float |
SCF density conversion criterion, default 1e-6 a.u. |
| scf_mixing |
float |
mixing coefficient for mixing new iteration with previous iteration |
| diis |
boolean |
triggers direct inversion of interative subspace during SCF, default True |
| cphfdiis |
boolkean |
triggers direct inversion of interative subspace during CPHF, default True |
| levelshift |
boolean |
triggers levelshift during SCF |
| switchtodiis |
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| switchtorstrct |
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| switchlevelshiftoff |
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| rstrct |
boolean |
triggers restriction of MO change during SCF |
| mom |
boolean |
switches on the Maximum-Overlap-Method |
| momtype |
1, 2, or 3 |
choose MOM variant, default 3 |
| openshell |
boolean |
specifies the the electronic structure calculation should be treated as openshell configuration |
| rohf_variant |
1, 2, or 3 |
specifies ROHF variant: 1=Roothaan (default), 2=Davidson (e.g. as in molpro), 3=Guest&Saunders |
| soscf |
boolean |
triggers second-order SCF, default false |
| soscf_start |
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| f_occ, frac_occ, frac_occupation |
comma-separated array of floats |
specify fractional occupation numbers for each orbital |
| freeze |
MO indices |
list of orbital indices to be frozen during SCF iterations |
| sym |
boolean |
triggers symmetry |
| state_irrep |
integer |
index of the irreducible representation of the electronic state |
| irrep_mo |
comma-separated list of integers |
indicates for each orbital the index of its irreducible representation (to be used with sym=True) |
| localize |
comma-separated list of orbital indices |
triggers orbital localization |
| fix_nuc |
comma-separated list of orbital indices, colon, comma-separated list of atom indices |
re-groups orbitals to be dominantly localted on a specified atom |
| active_space_mo |
comma-separated list of orbital indices |
specifies active orbital space |
| average_occ_mo |
colon-separated groups of comma-separated list of orbital indices |
specifies that fractional occupation numbers are used that average the occupation numbers for groups of orbitals |
| levelshiftdynamic |
float |
triggers dynamic levelshifting, value is initial level shift value |
| diis_nvec |
integer |
size of DIIS subspace |
| mo_fid_ini |
boolean |
triggers calculation of fidelity to initial guess orbitals |
| population |
boolean |
triggers population analysis |
| stab, stability |
boolean |
triggers stability analysis |
| unrestricted |
boolean |
triggers unrestricted SCF calculation |
| hf |
boolean |
triggers Hartree-Fock calculation. default False |
| cis |
boolean |
triggers CIS excited state calculation. default False |
| state |
integer |
state index |
| nstates |
integer |
number of states to calculate |
| dump_ints |
boolean |
triggers the dump of all transformed two-electron integrals |
| Nvoxel |
integer |
total number of voxels NxNyNz for cube file generation, default 1000000 |
| density_cube |
boolean |
triggers generation of cube file with electron density |
| spin_density_cube |
boolean |
triggers generation of cube file with spin density |
| mo_cube |
list of MO indices |
triggers generation of cube file with orbitals |
| t_ev |
float |
triggers finite-temperature SCF, value is temperature in eV |
| t_k, temp_k, temperature_k |
float |
triggers finite-temperature SCF, value is temperature in K |
| ncore, n_core |
integer |
overrides the number of core-level orbitals to be considered |
| valgs_occ |
boolean |
triggers the calculation of electronic structure using Koopmann's theorem, i.e., orbitals are calculated for the closed valence shell and orbital energies are substracted |
| gradient |
boolean |
triggers calculation of gradients |
| orbital_energy_gradient |
boolean |
triggers calculation of orbital-energy gradients |
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| eps_auger |
float |
threshold for the calculation of Auger decay rates |
| eps_teint |
float |
theshold for the calculation of two-electron integrals, default 1e-9 |
| eps_overlap, eps |
float |
truncation for evaluation of matrix element integrals (only relevant for numerical atomic orbitals), default 1e-6 |
| eps_single |
float |
truncation for evaluation of matrix element integrals diagonal elements (only relevant for numerical atomic orbitals), default 1e-6 |
| eps_00, eps0 |
float |
truncation of the Hartree potential. A ratio threshold for for Q_A / r (only relevant for numerical atomic orbitals), default 1e-2 |
| eps_lm, eps1 |
float |
truncation of the Hartree potential. A ratio threshood for d_lm / d_00 (only relevant for numerical atomic orbitals), default 5e-5 |
| eps_r, eps2 |
float |
truncation of the Hartree potential. A ratio threshold for d_lm(r) / d_lm (only relevant for numerical atomic orbitals), default 1e-5 |
| r_cutoff |
float |
strict cut-off radius for the Hartree potenital calculation, default 0 (no truncation) |
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| o |
filename |
specifies output filename |
| v, verbose |
boolean |
triggers verbose output |
| print_level |
integer |
sets print output level |
| nmo_print |
integer |
number of molecular orbitals to print |
| rini |
boolean |
reads guess orbitals from file wf.dat |
| coreini |
boolean |
triggers initial guess from bare nuclear electrostatic potential |
| sini |
boolean |
triggers saving molecular orbitals into file wf.dat |
| rinish |
boolean |
triggers reading numerical atomic orbitals for the guess orbitals from file basis.dat |
| molden |
filename |
triggers generating a molden output file containing information on the molecular orbitals |