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| BASIS_SET DZVP | |
| The contracted Gaussian basis set | |
| This optional keyword cannot be repeated and it expects precisely one word. | |
| Alias names for this keyword: ORBITAL_BASIS_SET, ORB_BASIS |
| BASIS_SET_FILE_NAME <FILENAME> | |
| Name of the basis set file, may include a path | |
| This optional keyword cannot be repeated and it expects precisely one string. | |
| Default value: BASIS_SET |
| BASIS_TYPE GAUSSIAN | |
| Basis set type | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: GAUSSIAN | |
List of valid keywords:
|
| D_EXPONENTS 1.0 2.0 ... | |
| Exponents for d functions | |
| This optional keyword cannot be repeated and it expects a list of reals. |
| EPS_EIGENVALUE REAL | |
| Cutoff of overlap matrix eigenvalues included into basis | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-12 |
| F_EXPONENTS 1.0 2.0 ... | |
| Exponents for f functions | |
| This optional keyword cannot be repeated and it expects a list of reals. |
| GEOMETRICAL_FACTOR REAL | |
| Geometrical basis: factor C in a*C^k | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 2.60000000E+00 |
| GEO_START_VALUE REAL | |
| Geometrical basis: starting value a in a*C^k | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.60000000E-02 |
| GRID_POINTS INTEGER | |
| Number of radial grid points | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 400 |
| NUM_GTO 5 5 5 | |
| Number of Gaussian type functions for s, p, d, ... | |
| This optional keyword cannot be repeated and it expects a list of integers. | |
| Default value: -1 |
| P_EXPONENTS 1.0 2.0 ... | |
| Exponents for p functions | |
| This optional keyword cannot be repeated and it expects a list of reals. |
| QUADRATURE GC_SIMPLE | |
| Algorithm to construct the atomic radial grids | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: GC_LOG | |
List of valid keywords:
|
| START_INDEX 0 2 5 4 | |
| Starting index for Geometrical Basis sets | |
| This optional keyword cannot be repeated and it expects a list of integers. | |
| Default value: 0 |
| S_EXPONENTS 1.0 2.0 ... | |
| Exponents for s functions | |
| This optional keyword cannot be repeated and it expects a list of reals. |
| Back to the main page of this manual or the CP2K home page | (Last update: 30.1.2012) |