.. keywords List of keywords ================ General ^^^^^^^ .. yml:item:: title:name Sets the title of the job to *name*. .. :arg str text: to jest tekst. .. yml:item:: theory:name Sets the theory or exchange-correlation functional to be used. Possible theories are: * *hf* (default) - Hartree-Fock method * *hfvwn* - HFVWN method, combination of HF exchange with Vosko, Wilk and Nusair correlation functional (VWN) :cite:`vosko1980:accurate_spin_dependent` * *slater* - Slater exchange functional :cite:`slater1951` * *svwn* - combination of Slater exchange functional :cite:`slater1951` with the VWN (Vosko, Wilk, and Nusair) correlation functional :cite:`vosko1980:accurate_spin_dependent` * *slyp* - combination of Slater exchange functional :cite:`slater1951` with the correlation functional of Lee, Yang, and Parr :cite:`lee1988` * *becke* - Becke’s 1988 exchange functional :cite:`becke1988:density-functional_exchange-energy_approximation` * *blyp* - combination of Becke’s 1988 exchange functional :cite:`becke1988:density-functional_exchange-energy_approximation` with the correlation functional of Lee, Yang, and Parr (LYP) :cite:`lee1988` * *pw91* - Perdew and Wang’s 1991 exchange-correlation fuctional :cite:`perdew1991,perdew1992` * *pbe* - The 1996 functional of Perdew, Burke and Ernzerhof :cite:`perdew1996` * *b3lyp* - Becke 3 parameter hybrid functional, combination of Becke’s 1988 exchange functional, VWN functional for local correlation and LYP functional for non-local correlation :cite:`becke1993:density-functional_thermochemistry,stephens1994` * *pbe0* - The 1996 functional of Perdew, Burke and Ernzerhof, as made into a hybrid by Adamo :cite:`adamo1999` * *mpw91* - modified Perdew and Wang’s exchange functional :cite:`adamo1998` with pw91 correlation functional :cite:`perdew1991,perdew1992` * *mpw91lyp* - modified Perdew and Wang’s exchange functional :cite:`adamo1998` with the correlation functional of Lee, Yang, and Parr (LYP) :cite:`lee1988` * *mb3lyp* - B3LYP functional, as modified by Tognetti :cite:`tognetti2007` * *b3lyp5* - B3LYP functional with the VWN5 functional for local correlation :cite:`becke1993:density-functional_thermochemistry,stephens1994,vosko1980:accurate_spin_dependent` * *b3pw91* - Becke 3 parameter hybrid functional with Perdew and Wang’s 1991 functional for non-local correlation (combination of Becke’s 1988 exchange functional, VWN functional for local correlation and Perdew and Wang’s 1991 functional for non-local correlation) * *b2plyp* - combination of Becke's :cite:`becke1988:density-functional_exchange-energy_approximation` and HF exchange with the correlation functional of Lee, Yang, and Parr (LYP) :cite:`lee1988` and a perturbative second order part (MP2) :cite:`grimme2006` * *mpw2plyp* - combination of modified Perdew and Wang's exchange :cite:`adamo1998`, HF exchange, correlation of Lee, Yang, and Parr :cite:`lee1988` and a perturbative second order part (MP2) :cite:`schwabe2006` * *eh* - extended Hückel method .. yml:item:: dispersion:name Specifies whether to use additional dispersion correction. Possible *name* values are: * *none* (default) - no additional dispersion correction * *d3* - Grimme's D3 dispersion correction :cite:`grimme2010` .. yml:item:: run_type:name Specifies the type of calculation to be done. Possible *name* values are: * *single_point* (default) - single point calculations for a given geometry * *geometry_optimization* - geometry optimization .. .. yml:item:: symmetry_group:name .. symetria nie istnieje .. yml:item:: charge:value Total charge of the system. Default *value* is *0*. .. yml:item:: multiplicity:value The multiplicity of the system. Default *value* is *1*. .. yml:item:: basis_set:name Specifies name of the basis set to be used in calculations. All standard basis sets are available. Full list of defined basis sets is specified in the :ref:`basis sets ` section. Additional basis sets can be defined by user in a gaussian (g94) or molcas format. * *sto-3g* (default) .. yml:item:: aux_basis_set:name Specifies name of a basis set used during density fitting process. If not specified no density fitting is performed. .. yml:item:: posthf_aux_basis_set:name Specifies name of a basis set used during density fitting process during posthf calculations. If not specified no density fitting is performed. .. .. yml:item:: poisson_basis_set:name .. Specifies name of a basis set used during MP2 .. jw + MP2 poisson .. yml:item:: external_electric_field:x_value y_value z_value Defines values of the external electric field vector. Default is 0 0 0. .. .. todo:: czy to nie powinno byc przerobione na tablice? .. yml:item:: atoms:list Specifies list of atoms and its coordinates. For more information see section :ref:`input `. .. yml:section:: units: This section controls various units in input and output files. .. yml:item:: energy:name Specifies energy units. Posible units are: * *hartree* (default) * *eV* .. yml:item:: length:name Specifies length (distance) units. Posible units are: * *angstrom* * *bohr* (default) .. yml:item:: storage:name Specifies storage units. Posible units are: * *byte* * *kilobyte* * *megabyte* (default) * *gigabyte* .. yml:section:: limits: This section specifies system resources available during computations. .. yml:item:: cpu_time:value Maximal CPU time in seconds, default *value* is *604 800* (7 days). SCF ^^^ .. yml:section:: scf: Section consists of keywords controlling SCF calculations. .. yml:item:: method:name * *rhf* (default) - restricted Hartree-Fock * *rohf* - restricted open-shell Hartree-Fock (Longuet-Higgins and Pople approximation :cite:`longuet-higgins1955:electronic_spectra_aromatic`) * *uhf* - unrestricted Hartree-Fock * *prhf* - direct energy minimization with respect to density matrix :cite:`helgaker2000` .. yml:item:: initial_guess:name Specifies the initial guess for the Hartree-Fock wavefunction? * *core_hamiltonian* - initial guess constructed from core hamiltonian * *fragments* (default) - initial guess constructed from promolecular fragments * *from_file* - initial guess read from file (filename will be read from :yml:item:`initial_guess_filename`) .. yml:item:: initial_guess_filename:name Name of a file containing initial guess in the `HDF5 `_ format. File can be generated by :yml:item:`binary` option in :yml:section:`output` section. .. yml:item:: convergence_accelerator:name Specifies whether to use convergence acceleration during the SCF * *none* - no convergence acceleration * *diis* (default) - use Pulay’s direct inversion in the iterative subspace :cite:`pulay1982`. .. yml:item:: max_no_iterations:value Specifies maximum number of SCF iterations. Default *value* is *50*. .. yml:item:: energy_threshold:value Sets the SCF convergence criterion to energy change lower than a *value*. Default *value* is 1e-6 (0.000001). .. yml:item:: density_threshold:value Sets the SCF convergence criterion to density? change lower than a *value*. Default *value* is 1e-6 (0.000001). .. yml:item:: occupations:name Specifies the way to determine orbital occupations during SCF calculations. Valid *names* are: * *aufbau* (default) - filling orbitals with respect to Aufbau principle * *fermi* - filling orbitals with respect to Fermi-Dirac distribution * *maximum_overlap* - filling orbitals most similar to the ones which were occupied in the previous SCF cycle .. yml:item:: degeneracy_threshold:value Used only when :yml:item:`occupations` is set to *aufbau*. Electrons are distributed equally between all orbitals, which energy differs from HOMO by less than *value*. When not set occupations are allways a whole number. .. yml:item:: smear:value Used only when :yml:item:`occupations` is set to *fermi*. Then electrons are distributed with respect to the Fermi-Dirac statistics with :math:`kT=value`. Fermi level is set to :math:`(E_{HOMO} + E_{LUMO})/2`. The default *value* is *0.001*. .. .. yml:item:: symmetry:name none (default) simple .. yml:item:: shift_1:value This keyword controlls level shifting. *value* is a positive number. In RHF and PRHF calculations sets a gap size between virtual and occupied orbitals, in ROHF between single-occupied and double-occupied orbitals and in UHF between virtual and occupied orbitals for spin α. .. yml:item:: shift_2:value Used only during UHF calculations. Sets a gap size between virtual and occupied orbitals for spin β. .. yml:item:: threshold_linear_independence:value Threshold for elimination of (quasi)linear dependence from the basis set. Default *value* is *0*. .. .. yml:section:: cdft: .. yml:item:: population_type:name lowdin becke .. yml:item:: atomic_weights_alpha: .. yml:item:: atomic_weights_beta: .. yml:item:: constrained_value: .. yml:item:: initial_multiplier: Geometry optimization ^^^^^^^^^^^^^^^^^^^^^ .. yml:section:: geometry_optimization: This section specifies parameters controlling the geometry optimization process. .. yml:item:: method:name Method to be used during geometry optimization. Valid *name* values are: * *nm* (default) - Nelder-Mead method (also known as downhill simplex method) :cite:`Nelder1965` * *lmvm* - limited memory variable metric method (as introduced in `TAO `_ toolkit) .. yml:item:: coords:name Coordinates used during the geometry optimization. Valid *name* values are: * *cartesian* (default) - optimization process performed in cartesian coordinates * *delocalised_internal* - optimization process performed in delocalised internal coordinates :cite:`baker1996:delocalized_internal_coordinates` .. yml:item:: threshold:value Convergence criterium for geometry optimization. Default *value* is *1e-5*. .. yml:item:: max_no_steps:value Maximal number of steps during the optimization. Default *value* is *100*. Integration params ^^^^^^^^^^^^^^^^^^ .. yml:section:: integration_params: Set of integration parameters. .. yml:item:: engine:name Determins which engine is to be used for integration. Valid *name* values are: * *naive* - reference implementation, very slow, not to be used for production runs * *os1* (default) Obara-Saika scheme .. yml:item:: threshold:value Maximum value of integration error. Default *value* is *1e-11*. .. yml:item:: cache_size:value Cache size used for two-electron integrals. Default *value* is *64*. .. yml:item:: aux_cache_size:value Cache size used during density fitting. Default *value* is *64*. .. yml:item:: storage:name Describes the method of integrals storing. Valid *name* values are: * *none* (default) - direct calculations (integrals are not stored and are recalculated when needed) * *local* - all integrals are stored on a disk; during MPI calculations every process has its own copy * *shared* - all integrals are stored on a disk; during MPI calculations file containg itegrals is shared by all processes * *in_core* - all integrals are stored in RAM (uses excessive amount of memory, viable only for small systems) Møller-Plesset ^^^^^^^^^^^^^^ .. yml:section:: moller_plesset: In this sections parameters controlling Møller-Plesset method are specified. .. yml:item:: order:logical_value Sets an order of perturbation to a *logical_value*. The default *logical_value* is *0* (no perturbation analysis). At the moment only *0* and *2* are valid options. .. yml:item:: dipole_moment:logical_value Specifies if dipole moment is calculated. Default *logical_value* is *false*. .. yml:item:: degeneracy_corrected:logical_value If *true* then DCPT2 (near-degeneracy corrected second-order perturbation theory) energy expression is applied instead of standard MP2 expression :cite:`assfeld1995`. The default *logical_value* is *false* meaning standard MP2 expression. .. yml:item:: memory_pool:value Maximal amount of memory to be used (in MB). Default *value* is *256*. .. yml:item:: no_frozen:value Specifies number of frozen molecular orbitals (removed from correlation window). Default *value* is *0*. .. yml:item:: no_deleted:value Number of omitted virtual orbitals. Default value is *0*. .. yml:item:: no_frozen_beta:value Number of frozen beta manifold occupied orbitals (relevant only for unrestricted case). Default *value* is *0*. .. yml:item:: no_deleted_beta:value Number of omitted beta virtual orbitals (relevant only for unrestricted case). Default value is *0*. .. yml:item:: type:name Sets type of calculations. Valid *name* values are: * *conventional* - reference, but very slow implementation of conventional MP2 (restricted case only) * *imp* - quite efficient implementation of conventional MP2 (restricted case only) * *minmem* - most efficient implementation of conventional MP2 (restricted and unrestricted case) * *sec_imp* (default) - slow, but the least memory-demanding implementation of conventional MP2 (restricted case only) * *laplace_mo* - LT-MP2 in MO basis, only for reference (restricted case only) * *laplace_ao* - LT-MP2 in AO basis (restricted case only) * *laplace_ao_ls* - LT-MP2 in AO basis with somehow improved scaling of memory and time requirements (restricted case only) .. * *laplace_cholesky_df* - .. yml:item:: quadrature:name Type of quadrature used in LT-MP2, possible values are: * *fitted_simple* * *fitted_normalized* * *em_static* (default) * *em_simple* * *em_normalized* .. yml:item:: no_points:value Number of points for quadrature used in LT-MP2. Default *value* is *10*. .. yml:item:: eps:value Cutoff for prescreening small contributions. Default *value* is *1e-8*. Excited states ^^^^^^^^^^^^^^ .. yml:section:: td: This section decribes parameters controlling time dependent calculations. .. yml:item:: type:name Type of time dependent calculations. Possible *name* values are: * *none* (default) * *tda* - Tamm-Dancoff approximation (in HF calculations results in CIS method) * *rpa* - random phase approximation .. .. todo:: jest default *none* a nie ma mozliwosci zdefiniowania takiej wartosci w inpucie .. yml:item:: multiplicity:value If *value* is set to *1* performs calculations only for singlets, *2* results in calculation only for triplets, *3* results in calculations for singlets and triplets. Default *value* is *3*. .. yml:item:: no_frozen:value Number of frozen (core) orbitals. Default *value* is *0*. .. yml:item:: no_deleted:value Number of omitted virtual orbitals. Default *value* is *0*. .. yml:item:: no_states:value Requested number of states. Default *value* is *0*. .. yml:item:: no_roots:value Dimension of Davidson diagonalization subspace. Default *value* is :math:`2 \cdot`:yml:item:`no_states`. .. yml:item:: no_iterations:value Maximum number of Davidson diagonalization iterations. Default *value* is *50*. .. yml:item:: diagonalization_threshold:value Davidson diagonalization threshold. Default *value* is *1e-4* (Hartree). .. yml:item:: integral_threshold:value Maximum value of integration error. Default *value* is *1e-10*. .. yml:item:: dress_davidson_threshold:value Davidson diagonalization threshold during dressing iterations. Default *value* is *1e-3* (Hartree). .. yml:item:: dress_delta_energy:value Energy window to scan for doubly excited configurations suitable for dressing. Default *value* is *0.2* (Hartree). .. yml:item:: max_no_dressing_iterations:value Maximum number of dressing iterations. *0* means that dressing is disabled. Default *value* is *0*. .. yml:item:: max_no_davidson_dressing_iterations:value Maximum number of Davidson diagonalization iterations during dressing iteration. Default *value* is the same as actual *value* of :yml:item:`no_iterations`. .. yml:item:: dress_state:value Number of the state to dress. Only states having non-negligible admixture of doubly excited configuration are counted. Default *value* is *1* (dress the lowest state interacting with doubly excited configuration). Properties ^^^^^^^^^^ .. yml:section:: properties: This section specifies which additional properties of analysed system should be computed. .. yml:item:: max_multipole_moment_order:value Maximum multipole moment order to be calculated. .. yml:section:: population_analyses: Set of parameters controlling population analyses. .. yml:item:: mulliken:logical_value Mulliken population analysis :cite:`mulliken1955:electronic_population_analysis1` :cite:`mulliken1955:electronic_population_analysis2` :cite:`mulliken1955:electronic_population_analysis3` :cite:`mulliken1955:electronic_population_analysis4` (default *logical_value* is *true*) .. yml:item:: lowdin:logical_value Löwdin population analysis (default *logical_value* is *true*). .. yml:item:: hirshfeld:logical_value Hirshweld population analysis (default *logical_value* is *false*). .. yml:item:: voronoi:logical_value Voronoi population analysis (default *logical_value* is *false*). .. yml:item:: bader:logical_value Bader population analysis (default *logical_value* is *false*). .. yml:section:: bond_order_analyses: Set of parameters controlling bond order analyses. .. yml:item:: mayer:logical_value Mayer bond order analysis :cite:`mayer1986:bond_orders_valences` :cite:`mayer1983:charge_bond_order` (default *logical_value* is *true*). .. yml:item:: gopinathan_jug:logical_value Gopinathan-Jug bond order analysis :cite:`Gopinathan1983` (default *logical_value* is *true*). .. yml:item:: nalewajski:logical_value Nalewajski-Mrozek bond order analysis :cite:`nalewajski1994:modified_valence_indices` :cite:`nalewajski1996:quantum_chemical_valence` :cite:`mrozek1998:exploring_bonding_patterns` (default *logical_value* is *true*). .. yml:section:: orbital_localization: .. yml:item:: cholesky:logical_value If enabled perform Cholesky decomposition-based orbital localization. Default *logical_value* is *false*. .. yml:section:: electric Set of parameters controlling electric properties. .. yml:item:: polarizability:logical_value If enabled calculate polarizability of the system. Default *logical_value* is *false*. .. .. yml:item:: polarizability_DCPHF:logical_value false (default) .. yml:item:: hyperpolarizability:logical_value If enabled calculate hyperpolarizability of the system. Default *logical_value* is *false*. .. .. yml:item:: atom_atom_N_mulliken:logical_value false (default) .. .. yml:item:: atom_atom_N_lowdin:logical_value false (default) .. .. yml:item:: atom_atom_4N_mulliken:logical_value false (default) .. .. yml:item:: atom_atom_4N_lowdin:logical_value false (default) .. .. yml:item:: atom_atom_10N_mulliken:logical_value false (default) .. .. yml:item:: atom_atom_10N_lowdin:logical_value false (default) .. .. yml:item:: only_sos:logical_value false (default) .. .. yml:item:: create_files:logical_value false (default) Output ^^^^^^ .. yml:section:: output: In this section additional output format can be specified. .. yml:item:: binary:logical_value Specifies if binary output is generated (which can be used as a initial guess :yml:item:`initial_guess` file in order to restart calculations). Default *logical_value* is *false*. .. yml:item:: molden:logical_value When *logical_value* is set to *true* output readable by `MOLDEN `_ is generated. Default *logical_value* is *false*. Grid ^^^^ .. yml:section:: grid: Specifies the integration grid to be used for numerical integrations in DFT. .. yml:item:: type:name Type of grid to be used during calculations. Valid *name* values are: * *simple* - simple grid (radial shells with equal number of angular points) * *pruned* - simple grid modified with the vicinity of atomic nucleus (less angular points in this area) * *angular_s_adaptive* - adaptive angular grid designed to reproduce S matrix * *angular_rho0_adaptive* (default) - adaptive angular grid designed to reproduce density of promolecule * *angular_vxc0_adaptive* - adaptive angular grid designed to reproduce exchange-correlation potential of promolecule * *full_rho0_adaptive* - full adaptive grid (angular and radial) designed to reproduce density of promolecule .. yml:item:: angular:name Specifies type of angular mapping on grid. Valid *name* values are: * *gauss_legendre* - Gauss-Legendre quadrature * *lebedev_laikov* (default) - Lebedev-Laikov quadrature .. yml:item:: radial_mapping:name Specifies type of radial mapping on grid. Valid *name* values are: * *logm* (default) * *koester* .. .. todo:: znowu nie ma defaulta.. .. yml:item:: accuracy:value Minimal accuracy requested during grid adaptation. Default *value* is *1e-6* .. yml:item:: max_no_radial_points:value Maximal number of radial shells on grid. Default *value* is *75*. .. yml:item:: max_no_angular_points:value Maximal number of angular points on a shell. Default *value* is *1500*. .. yml:item:: cache_size:value Cache size used for storing function values on grid. Default *value* is *64*. .. .. todo:: co to jest tol_dist (default = 5e-3) .. .. todo:: czy pola secondary_scf:basis_set oraz scf:mo_transpose_alpha scf:mo_transpose_beta sa uzywane czy nie