# AE_BASIS

Section of basis set information for all-electron 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 <FILENAME>

  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]