Section BMHFTD

• This section specifies the input parameters for the BMHFTD potential type.Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! (Tang-Toennies damping function). No pre-defined parameter values are available.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / BMHFTD

• This section can be repeated.

• This section cites the following references: [FUMI1964] [TOSI1964]

• Subsections

  • none

• Keywords

  • A
  • ATOMS
  • B
  • BD
  • C
  • D
  • MAP_ATOMS
  • RCUT
  • RMAX
  • RMIN

• Keyword descriptions

  A
  	A {Real}
  	Defines the A parameter of the dispersion-damped Fumi-Tosi potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [hartree]

  ATOMS
  	ATOMS {Word} {Word}
  	Defines the atomic kind involved in the BMHFTD nonbond potential
  	This keyword cannot be repeated and it expects precisely 2 words.

  B
  	B {Real}
  	Defines the B parameter of the dispersion-damped Fumi-Tosi potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1]

  BD
  	BD {Real} ...
  	Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. One or two parameter values are expected. If only one value is provided, then this value will be used both for the 6th and the 8th order term.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default unit: [angstrom^-1]

  C
  	C {Real}
  	Defines the C parameter of the dispersion-damped Fumi-Tosi potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^6*hartree]

  D
  	D {Real}
  	Defines the D parameter of the dispersion-damped Fumi-Tosi potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^8*hartree]

  MAP_ATOMS
  	MAP_ATOMS {Word} {Word}
  	Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included.
  	This keyword cannot be repeated and it expects precisely 2 words.

  RCUT
  	RCUT {Real}
  	Defines the cutoff parameter of the BMHFTD potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.12758223E+000
  	Default unit: [angstrom]

  RMAX
  	RMAX {Real}
  	Defines the upper bound of the potential. If not set the range is the full range generate by the spline
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  RMIN
  	RMIN {Real}
  	Defines the lower bound of the potential. If not set the range is the full range generate by the spline
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]