Section PP_BASIS

• Section of basis set information for pseudopotential calculations.

• Section path: CP2K_INPUT / ATOM / PP_BASIS

• This section cannot be repeated.

• Subsections

  • BASIS

• Keywords

  • BASIS_SET
  • BASIS_SET_FILE_NAME
  • BASIS_TYPE
  • D_EXPONENTS
  • D_QUANTUM_NUMBERS
  • EPS_EIGENVALUE
  • F_EXPONENTS
  • F_QUANTUM_NUMBERS
  • GEOMETRICAL_FACTOR
  • GEO_START_VALUE
  • GRID_POINTS
  • NUM_GTO
  • NUM_SLATER
  • P_EXPONENTS
  • P_QUANTUM_NUMBERS
  • QUADRATURE
  • START_INDEX
  • S_EXPONENTS
  • S_QUANTUM_NUMBERS

• Keyword descriptions

  BASIS_SET
  	BASIS_SET {Word}
  	The contracted Gaussian basis set
  	This keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: ORBITAL_BASIS_SET, ORB_BASIS

  BASIS_SET_FILE_NAME
  	BASIS_SET_FILE_NAME {String}
  	Name of the basis set file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: BASIS_SET

  BASIS_TYPE
  	BASIS_TYPE {Keyword}
  	Basis set type
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GAUSSIAN
  	List of valid keywords: CONTRACTED_GTO Contracted Gaussian type orbitals GAUSSIAN Gaussian type orbitals GEOMETRICAL_GTO Geometrical Gaussian type orbitals NUMERICAL Numerical basis type SLATER Slater-type orbitals

  D_EXPONENTS
  	D_EXPONENTS {Real} ...
  	Exponents for d functions
  	This keyword cannot be repeated and it expects a list of reals.

  D_QUANTUM_NUMBERS
  	D_QUANTUM_NUMBERS {Integer} ...
  	Main quantum numbers for d functions
  	This keyword cannot be repeated and it expects a list of integers.

  EPS_EIGENVALUE
  	EPS_EIGENVALUE {Real}
  	Cutoff of overlap matrix eigenvalues included into basis
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  F_EXPONENTS
  	F_EXPONENTS {Real} ...
  	Exponents for f functions
  	This keyword cannot be repeated and it expects a list of reals.

  F_QUANTUM_NUMBERS
  	F_QUANTUM_NUMBERS {Integer} ...
  	Main quantum numbers for f functions
  	This keyword cannot be repeated and it expects a list of integers.

  GEOMETRICAL_FACTOR
  	GEOMETRICAL_FACTOR {Real}
  	Geometrical basis: factor C in a*C^k
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.60000000E+000

  GEO_START_VALUE
  	GEO_START_VALUE {Real}
  	Geometrical basis: starting value a in a*C^k
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.60000000E-002

  GRID_POINTS
  	GRID_POINTS {Integer}
  	Number of radial grid points
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 400

  NUM_GTO
  	NUM_GTO {Integer} ...
  	Number of Gaussian type functions for s, p, d, ...
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  NUM_SLATER
  	NUM_SLATER {Integer} ...
  	Number of Slater type functions for s, p, d, ...
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  P_EXPONENTS
  	P_EXPONENTS {Real} ...
  	Exponents for p functions
  	This keyword cannot be repeated and it expects a list of reals.

  P_QUANTUM_NUMBERS
  	P_QUANTUM_NUMBERS {Integer} ...
  	Main quantum numbers for p functions
  	This keyword cannot be repeated and it expects a list of integers.

  QUADRATURE
  	QUADRATURE {Keyword}
  	Algorithm to construct the atomic radial grids
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GC_LOG
  	List of valid keywords: GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature GC_SIMPLE Gauss-Chebyshev quadrature GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

  START_INDEX
  	START_INDEX {Integer} ...
  	Starting index for Geometrical Basis sets
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 0

  S_EXPONENTS
  	S_EXPONENTS {Real} ...
  	Exponents for s functions
  	This keyword cannot be repeated and it expects a list of reals.

  S_QUANTUM_NUMBERS
  	S_QUANTUM_NUMBERS {Integer} ...
  	Main quantum numbers for s functions
  	This keyword cannot be repeated and it expects a list of integers.