# DFT

Parameter needed by LCAO DFT programs [Edit on GitHub]

Subsections

- ACTIVE_SPACE
- ALMO_SCF
- AUXILIARY_DENSITY_MATRIX_METHOD
- DENSITY_FITTING
- EFIELD
- ENERGY_CORRECTION
- EXCITED_STATES
- EXTERNAL_DENSITY
- EXTERNAL_POTENTIAL
- EXTERNAL_VXC
- HAIRY_PROBES
- HARRIS_METHOD
- KG_METHOD
- KPOINTS
- LOCALIZE
- LOW_SPIN_ROKS
- LS_SCF
- MGRID
- PERIODIC_EFIELD
- POISSON
- PRINT
- QS
- REAL_TIME_PROPAGATION
- RELATIVISTIC
- SCCS
- SCF
- SCRF
- SIC
- SMEAGOL
- TRANSPORT
- XAS
- XAS_TDP
- XC

## Keywords

- AUTO_BASIS

- BASIS_SET_FILE_NAME

- CHARGE

- CORE_CORR_DIP

- MULTIPLICITY

- PLUS_U_METHOD

- POTENTIAL_FILE_NAME

- RELAX_MULTIPLICITY

- ROKS

- SORT_BASIS

- SUBCELLS

- SURFACE_DIPOLE_CORRECTION

- SURF_DIP_DIR

- SURF_DIP_POS

- SURF_DIP_SWITCH

- UKS

- WFN_RESTART_FILE_NAME

## Keyword descriptions

AUTO_BASIS: string[ ] = X X

  Keyword can be repeated.

  Usage: AUTO_BASIS {basis_type} {basis_size}

  Mentions: ⭐Preliminaries, ⭐X-Ray Absorption from TDDFT

  Specify size of automatically generated auxiliary (RI) basis sets: Options={small,medium,large,huge} [Edit on GitHub]

BASIS_SET_FILE_NAME: string = BASIS_SET

  Keyword can be repeated.

  Usage: BASIS_SET_FILE_NAME <FILENAME>

  Name of the basis set file, may include a path [Edit on GitHub]

CHARGE: integer = 0

  Usage: CHARGE -1

  Mentions: ⭐RESP Charges

  The total charge of the system [Edit on GitHub]

CORE_CORR_DIP: logical = F

  Lone keyword: `T`

  Usage: CORE_CORR_DIP .TRUE.

  If the total CORE_CORRECTION is non-zero and surface dipole correction is switched on, presence of this keyword will adjust electron density via MO occupation to reflect the total CORE_CORRECTION. The default value is .FALSE. [Edit on GitHub]

MULTIPLICITY: integer = 0

  Aliases: MULTIP

  Usage: MULTIPLICITY 3

  Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons. [Edit on GitHub]

PLUS_U_METHOD: enum = MULLIKEN

  Usage: PLUS_U_METHOD Lowdin

  Valid values:

  - `LOWDIN` Method based on Lowdin population analysis (computationally expensive, since the diagonalization of the overlap matrix is required, but possibly more robust than Mulliken)

  - `MULLIKEN` Method based on Mulliken population analysis using the net AO and overlap populations (computationally cheap method)

  - `MULLIKEN_CHARGES` Method based on Mulliken gross orbital populations (GOP)

  Method employed for the calculation of the DFT+U contribution [Edit on GitHub]

POTENTIAL_FILE_NAME: string = POTENTIAL

  Usage: POTENTIAL_FILE_NAME <FILENAME>

  Name of the pseudo potential file, may include a path [Edit on GitHub]

RELAX_MULTIPLICITY: real = 0.00000000E+000

  Aliases: RELAX_MULTIP

  Usage: RELAX_MULTIPLICITY 0.00001

  Tolerance in Hartrees. Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow the Aufbau principle. A value greater than zero activates this option. Larger tolerance values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations. [Edit on GitHub]

ROKS: logical = F

  Aliases: RESTRICTED_OPEN_KOHN_SHAM

  Lone keyword: `T`

  Usage: ROKS

  Requests a restricted open Kohn-Sham calculation [Edit on GitHub]

SORT_BASIS: enum = DEFAULT

  Usage: SORT_BASIS EXP

  Valid values:

  - `DEFAULT` don’t sort

  - `EXP` sort w.r.t. exponent

  Mentions: ⭐HFX-RI for Γ-Point (non-periodic)

  Sort basis sets according to a certain criterion. [Edit on GitHub]

SUBCELLS: real = 2.00000000E+000

  Usage: SUBCELLS 1.5

  Read the grid size for subcell generation in the construction of neighbor lists. [Edit on GitHub]

SURFACE_DIPOLE_CORRECTION: logical = F

  Aliases: SURFACE_DIPOLE ,SURF_DIP

  Lone keyword: `T`

  Usage: SURF_DIP

  References: Bengtsson1999

  For slab calculations with asymmetric geometries, activate the correction of the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR [Edit on GitHub]

SURF_DIP_DIR: enum = Z

  Usage: SURF_DIP_DIR Z

  Valid values:

  - `X` Along x

  - `Y` Along y

  - `Z` Along z

  Cartesian axis parallel to surface normal. [Edit on GitHub]

SURF_DIP_POS: real = -1.00000000E+000

  Usage: SURF_DIP_POS -1.0_dp

  This keyword assigns an user defined position in Angstroms in the direction normal to the surface (given by SURF_DIP_DIR). The default value is -1.0_dp which appplies the correction at a position that has minimum electron density on the grid. [Edit on GitHub]

SURF_DIP_SWITCH: logical = F

  Lone keyword: `T`

  Usage: SURF_DIP_SWITCH .TRUE.

  WARNING: Experimental feature under development that will help the user to switch parameters to facilitate SCF convergence. In its current form the surface dipole correction is switched off if the calculation does not converge in (0.5*MAX_SCF + 1) outer_scf steps. The default value is .FALSE. [Edit on GitHub]

UKS: logical = F

  Aliases: UNRESTRICTED_KOHN_SHAM ,LSD ,SPIN_POLARIZED

  Lone keyword: `T`

  Usage: LSD

  Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied [Edit on GitHub]

WFN_RESTART_FILE_NAME: string

  Aliases: RESTART_FILE_NAME

  Usage: WFN_RESTART_FILE_NAME <FILENAME>

  Mentions: ⭐Real-Time Propagation and Ehrenfest MD

  Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key. [Edit on GitHub]