Section SIEPMANN

• This section specifies the input parameters for the Siepmann-Sprik potential type. Consists of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be given via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section. The Siepmann-Sprik potential is designed for water-metal chemisorption.

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

• This section can be repeated.

• This section cites the following reference: [SIEPMANN1995]

• Subsections

  • none

• Keywords

  • ALLOW_OH_FORMATION
  • ATOMS
  • B
  • BETA
  • D
  • E
  • F
  • RCUT

• Keyword descriptions

  ALLOW_OH_FORMATION
  	ALLOW_OH_FORMATION {Logical}
  	If water is treated at the QM level, water molecules can potentially dissociate. In that case, the T3 term (dipole term) is switched off.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

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

  B
  	B {Real}
  	Defines the B parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-001
  	Default unit: [angstrom]

  BETA
  	BETA {Real}
  	Defines the beta parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+001

  D
  	D {Real}
  	Defines the D parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.68838800E+000
  	Default unit: [internal_cp2k]

  E
  	E {Real}
  	Defines the E parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.06902500E+000
  	Default unit: [internal_cp2k]

  F
  	F {Real}
  	Defines the F parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.33000000E+001

  RCUT
  	RCUT {Real}
  	Defines the cutoff parameter of Siepmann potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.20000000E+000
  	Default unit: [angstrom]