DFT

Parameter needed by LCAO DFT programs [Edit on GitHub]

Subsections

Keywords

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

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]

EXCITATIONS: enum = NONE

Usage: EXCITATIONS

Valid values:

  • NONE

  • TDLR

  • TDDFPT

If excitations should be calculated [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: 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

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

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]