Section SE

• Parameters needed to set up the Semi-empirical methods

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / SE

• This section cannot be repeated.

• Subsections

  • COULOMB
  • EXCHANGE
  • GA
  • LR_CORRECTION
  • MEMORY
  • NEIGHBOR_LISTS
  • PRINT
  • SCREENING

• Keywords

  • ANALYTICAL_GRADIENTS
  • COORDINATION_CUTOFF
  • D3_SCALING
  • DELTA
  • DISPERSION
  • DISPERSION_PARAMETER_FILE
  • DISPERSION_RADIUS
  • FORCE_KDSO-D_EXCHANGE
  • INTEGRAL_SCREENING
  • ORTHOGONAL_BASIS
  • PERIODIC
  • STO_NG

• Keyword descriptions

  ANALYTICAL_GRADIENTS
  	ANALYTICAL_GRADIENTS {Logical}
  	Nuclear Gradients are computed analytically or numerically
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  COORDINATION_CUTOFF
  	COORDINATION_CUTOFF {Real}
  	Define cutoff for coordination number calculation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  D3_SCALING
  	D3_SCALING {Real} {Real} {Real}
  	Scaling parameters (s6,sr6,s8) for the D3 dispersion method,
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000

  DELTA
  	DELTA {Real}
  	Step size in finite difference force calculation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  DISPERSION
  	DISPERSION {Logical}
  	Use dispersion correction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DISPERSION_PARAMETER_FILE
  	DISPERSION_PARAMETER_FILE {Word}
  	Specify file that contains the atomic dispersion parameters
  	This keyword cannot be repeated and it expects precisely one word.

  DISPERSION_RADIUS
  	DISPERSION_RADIUS {Real}
  	Define radius of dispersion interaction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E+001

  FORCE_KDSO-D_EXCHANGE
  	FORCE_KDSO-D_EXCHANGE {Logical}
  	This keywords forces the usage of the KDSO-D integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTEGRAL_SCREENING
  	INTEGRAL_SCREENING {Keyword}
  	Specifies the functional form for the
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: KDSO
  	List of valid keywords: KDSO Uses the standard NDDO Klopman-Dewar-Sabelli-Ohno equation for the screening of the Coulomb interactions. KDSO-D Uses a modified Klopman-Dewar-Sabelli-Ohno equation, dumping the screening parameter for the Coulomb interactions. SLATER Uses an exponential Slater-type function for modelling the Coulomb interactions.

  ORTHOGONAL_BASIS
  	ORTHOGONAL_BASIS {Logical}
  	Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/non-orthogonal basis set.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PERIODIC
  	PERIODIC {Keyword}
  	Specifies the type of treatment for the electrostatic long-range part in semi-empirical calculations.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: EWALD Enables the usage of Multipoles Ewald summation schemes. The short-range part is tapered according the value of RC_COULOMB. EWALD_GKS Use Ewald directly in Coulomb integral evaluation, works only with Slater screening EWALD_R3 Enables the usage of Multipoles Ewald summation schemes together with a long-range treatment for the 1/R^3 term, deriving from the short-range component. This option is active only for K-DSO integral screening type. NONE The long-range part is not explicitly treaten. The interaction depends uniquely on the Cutoffs used for the calculation.

  STO_NG
  	STO_NG {Integer}
  	Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6