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| &KIND {Word} | |
| The name of the kind described in this section. | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Default value: DEFAULT |
| AUX_BASIS_SET {Word} | |
| DEPRECATED (use BASIS_SET): The auxliliary basis set (GTO type) | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: AUXILIARY_BASIS_SET, AUX_BASIS |
| AUX_FIT_BASIS_SET {Word} | |
| DEPRECATED (use BASIS_SET): The auxliliary basis set (GTO type) for auxiliary density matrix method | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: AUXILIARY_FIT_BASIS_SET, AUX_FIT_BASIS | |
| This keyword cites the following reference: [Guidon2010] |
| BASIS_SET {Word} ... | |
| The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST) | |
| This keyword can be repeated and it expects a list of words. | |
| This keyword cites the following references: [VandeVondele2005] [VandeVondele2007] |
| CORE_CORRECTION {Real} | |
| Corrects the effective nuclear charge | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+000 |
| DFTB3_PARAM {Real} | |
| The third order parameter (derivative of hardness) used in diagonal DFTB3 correction. | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+000 |
| ELEC_CONF {Integer} ... | |
| Specifies the electronic configration used in construction the atomic initial guess (see the pseudo potential file for the default values. | |
| This keyword cannot be repeated and it expects a list of integers. |
| ELEMENT {Word} | |
| The element of the actual kind (if not given it is inferred from the kind name) | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: ELEMENT_SYMBOL |
| GHOST {Logical} | |
| This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or nuclear charge.Useful to just have the basis set at that position (BSSE calculations),or to have a non-interacting particle with BASIS_SET NONE | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| GPW_TYPE {Logical} | |
| Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| HARD_EXP_RADIUS {Real} | |
| The region where the hard density is supposed to be confined(GAPW)(in Bohr, default is 1.2 for H and 1.512 otherwise) | |
| This keyword cannot be repeated and it expects precisely one real. |
| KG_POTENTIAL {Word} | |
| The name of the non-additive atomic kinetic energy potential. | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Default value: NONE | |
| Alias names for this keyword: KG_POT |
| LEBEDEV_GRID {Integer} | |
| The number of points for the angular part of the local grid (GAPW) | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 50 |
| LMAX_DFTB {Integer} | |
| The maximum l-quantum number of the DFTB basis for this kind. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: -1 |
| LRI_BASIS_SET {Word} | |
| DEPRECATED (use BASIS_SET): The local resolution of identity basis set (GTO type) | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: LRI_BASIS |
| MAO {Integer} | |
| The number of MAOs (Modified Atomic Orbitals) for this kind. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: -1 |
| MASS {Real} | |
| The mass of the atom (if negative or non present it is inferred from the element symbol) | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Alias names for this keyword: ATOMIC_MASS, ATOMIC_WEIGHT, WEIGHT |
| MAX_RAD_LOCAL {Real} | |
| Max radius for the basis functions used to generate the local projectors in GAPW [Bohr] | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 2.45664397E+001 |
| MM_RADIUS {Real} | |
| Defines the radius of the electrostatic multipole of the atom in Fist. This radius applies to the charge, the dipole and the quadrupole. When zero, the atom is treated as a point multipole, otherwise it is treated as a Gaussian charge distribution with the given radius: p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization constant. In the core-shell model, only the shell is treated as a Gaussian and the core is always a point charge. | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+000 | |
| Default unit: [angstrom] |
| NO_OPTIMIZE {Logical} | |
| Skip optimization of this type (used in specific basis set or potential optimization schemes | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| PAO_BASIS_SIZE {Integer} | |
| The block size used for the polarized atomic orbital basis. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: -1 |
| PAO_POTENTIAL_BETA {Real} | |
| Scaling factor of the potential's Gaussian Hull functions. The exponent is given by pot_exp = 0.5/(R_vdw*pot_beta)**2. | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+000 |
| PAO_POTENTIAL_MAXL {Integer} | |
| Maximum angular moment of the potential's zonal harmonic. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 0 |
| PAO_POTENTIAL_NEIGHBORS {Integer} | |
| Number of neigbors used for spanning the potential. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 4 |
| POTENTIAL {Word} | |
| The name of the pseudopotential for the defined kind. | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Default value: GTH | |
| Alias names for this keyword: POT | |
| This keyword cites the following references: [Goedecker1996] [Hartwigsen1998] [Krack2005] |
| RADIAL_GRID {Integer} | |
| The number of points for the radial part of the local grid (GAPW) | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 50 |
| RHO0_EXP_RADIUS {Real} | |
| the radius which defines the atomic region where the hard compensation density is confined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals HARD_EXP_RADIUS) | |
| This keyword cannot be repeated and it expects precisely one real. |
| RI_AUX_BASIS_SET {Word} | |
| DEPRECATED (use BASIS_SET): The RI auxliliary basis set used in WF_CORRELATION (GTO type) | |
| This keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: RI_MP2_BASIS_SET, RI_RPA_BASIS_SET, RI_AUX_BASIS |
| SE_P_ORBITALS_ON_H {Logical} | |
| Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. This keyword applies only when the KIND is specifying an Hydrogen element. In all other cases is simply ignored. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
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