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
| |