Section BMHFTD

• This section specifies the input parameters for 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 values available inside cp2k.

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

• This section can be repeated and cannot be optional.

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

• Subsections

  • none

• Keywords

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

• Keyword descriptions

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

  ATOMS
  	ATOMS {KIND1} {KIND2}
  	Defines the atomic kind involved in the BMHFTD nonbond potential
  	This required 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 required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1]

  BD
  	D {REAL}
  	Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1]

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

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

  MAP_ATOMS
  	ATOMS {KIND1} {KIND2}
  	Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included.
  	This required keyword cannot be repeated and it expects precisely 2 words.

  ORDER
  	ORDER {INTEGER}
  	Defines the order for this damping.
  	This required keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  RCUT
  	RCUT {REAL}
  	Defines the cutoff parameter of the BMHFTD potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.12758223E+00
  	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 required 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 required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]