The CP2K project : input section PP_BASIS

Section PP_BASIS

Index of all sections. This section is located at __ROOT__%ATOM%PP_BASIS.

Section of basis set information for pseudopotential calculations. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

BASIS_TYPE
BASIS_TYPE GAUSSIAN
Basis set type
This optional keyword expects a keyword. Default value: GAUSSIAN
valid keywords: GAUSSIAN, GEOMETRICAL_GTO, CONTRACTED_GTO, SLATER, NUMERICAL
NUM_GTO
NUM_GTO 5 5 5
Number of Gaussian type functions for s, p, d, ...
This optional keyword expects a list of integers. Default value: -1
START_INDEX
START_INDEX 0 2 5 4
Starting index for Geometrical Basis sets
This optional keyword expects a list of integers. Default value: 0
S_EXPONENTS
S_EXPONENTS 1.0 2.0 ...
Exponents for s functions
This optional keyword expects a list of reals
P_EXPONENTS
P_EXPONENTS 1.0 2.0 ...
Exponents for p functions
This optional keyword expects a list of reals
D_EXPONENTS
D_EXPONENTS 1.0 2.0 ...
Exponents for d functions
This optional keyword expects a list of reals
F_EXPONENTS
F_EXPONENTS 1.0 2.0 ...
Exponents for f functions
This optional keyword expects a list of reals
GEOMETRICAL_FACTOR
GEOMETRICAL_FACTOR real
Geometrical basis: factor C in a*C^k
This optional keyword expects a real. Default value: 2.6000000000000001E+00
GEO_START_VALUE
GEO_START_VALUE real
Geometrical basis: starting value a in a*C^k
This optional keyword expects a real. Default value: 1.6000000000000000E-02
BASIS_SET_FILE_NAME
BASIS_SET_FILE_NAME
Name of the basis set file, may include a path
This optional keyword expects a string. Default value: BASIS_SET
BASIS_SET
BASIS_SET DZVP
The contracted Gaussian basis set
This optional keyword expects a word. Default value: " "
variants: ORBITAL_BASIS_SET, ORB_BASIS
QUADRATURE
QUADRATURE GC_SIMPLE
Algorithm to construct the atomic radial grids
This optional keyword expects a keyword. Default value: GC_LOG
valid keywords: GC_SIMPLE, GC_TRANSFORMED, GC_LOG
GRID_POINTS
GRID_POINTS integer
Number of radial grid points
This optional keyword expects an integer. Default value: 400
EPS_EIGENVALUE
EPS_EIGENVALUE real
Cutoff of overlap matrix eigenvalues included into basis
This optional keyword expects a real. Default value: 1.0000000000000000E-08


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