PP_BASIS

Section of basis set information for pseudopotential calculations. [Edit on GitHub]

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: string

Aliases: ORBITAL_BASIS_SET ,ORB_BASIS

Usage: BASIS_SET DZVP

The contracted Gaussian basis set [Edit on GitHub]

BASIS_SET_FILE_NAME: string = BASIS_SET

Usage: BASIS_SET_FILE_NAME

Name of the basis set file, may include a path [Edit on GitHub]

BASIS_TYPE: enum = GAUSSIAN

Usage: BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)

Valid values:

• GAUSSIAN Gaussian type orbitals

• GEOMETRICAL_GTO Geometrical Gaussian type orbitals

• CONTRACTED_GTO Contracted Gaussian type orbitals

• SLATER Slater-type orbitals

• NUMERICAL Numerical basis type

Basis set type [Edit on GitHub]

D_EXPONENTS: real

Usage: D_EXPONENTS 1.0 2.0 …

Exponents for d functions [Edit on GitHub]

D_QUANTUM_NUMBERS: integer

Usage: D_QUANTUM_NUMBERS 3 4 …

Main quantum numbers for d functions [Edit on GitHub]

EPS_EIGENVALUE: real = 1.00000000E-012

Usage: EPS_EIGENVALUE real

Cutoff of overlap matrix eigenvalues included into basis [Edit on GitHub]

F_EXPONENTS: real

Usage: F_EXPONENTS 1.0 2.0 …

Exponents for f functions [Edit on GitHub]

F_QUANTUM_NUMBERS: integer

Usage: F_QUANTUM_NUMBERS 4 5 …

Main quantum numbers for f functions [Edit on GitHub]

GEOMETRICAL_FACTOR: real = 2.60000000E+000

Usage: GEOMETRICAL_FACTOR real

Geometrical basis: factor C in a*C^k [Edit on GitHub]

GEO_START_VALUE: real = 1.60000000E-002

Usage: GEO_START_VALUE real

Geometrical basis: starting value a in a*C^k [Edit on GitHub]

GRID_POINTS: integer = 400

Usage: GRID_POINTS integer

Number of radial grid points [Edit on GitHub]

NUM_GTO: integer = -1

Usage: NUM_GTO 5 5 5

Number of Gaussian type functions for s, p, d, … [Edit on GitHub]

NUM_SLATER: integer = -1

Usage: NUM_SLATER 5 5 5

Number of Slater type functions for s, p, d, … [Edit on GitHub]

P_EXPONENTS: real

Usage: P_EXPONENTS 1.0 2.0 …

Exponents for p functions [Edit on GitHub]

P_QUANTUM_NUMBERS: integer

Usage: P_QUANTUM_NUMBERS 2 3 …

Main quantum numbers for p functions [Edit on GitHub]

QUADRATURE: enum = GC_LOG

Usage: QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)

Valid values:

• GC_SIMPLE Gauss-Chebyshev quadrature

• GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

• GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature

Algorithm to construct the atomic radial grids [Edit on GitHub]

START_INDEX: integer = 0

Usage: START_INDEX 0 2 5 4

Starting index for Geometrical Basis sets [Edit on GitHub]

S_EXPONENTS: real

Usage: S_EXPONENTS 1.0 2.0 …

Exponents for s functions [Edit on GitHub]

S_QUANTUM_NUMBERS: integer

Usage: S_QUANTUM_NUMBERS 1 2 …

Main quantum numbers for s functions [Edit on GitHub]