| _SECTION_PARAMETERS_ |
|
| H
|
| The kind for which the shell potential parameters are given
|
| This optional keyword expects a word. Default value: DEFAULT
|
| CORE_CHARGE |
|
| CORE_CHARGE {real}
|
| Partial charge assigned to the core (electron charge units)
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
| variants: CORE |
| SHELL_CHARGE |
|
| SHELL_CHARGE {real}
|
| Partial charge assigned to the shell (electron charge units)
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
| variants: SHELL |
| MASS_FRACTION |
|
| MASS_FRACTION {real}
|
| Fraction of the mass of the atom to be assigned to the shell
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-01
|
| variants: MASS |
| SPRING |
|
| SPRING {real}
|
| Force constant of the spring binding core and shell
|
| This optional keyword expects a real. Default unit: [bohr^-2hartree], default value: -1.0000000000000000E+00
bohr^-2hartree |
| MAX_DISTANCE |
|
| MAX_DISTANCE 0.0
|
| Assign a maximum elongation of the spring, if negative no limit is imposed
|
| This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01
angstrom |
| SHELL_CUTOFF |
|
| SHELL_CUTOFF -1.0
|
| Define a screening function to exclude some neighbors of the shell when electrostatic interaction are considered, if negative no screening is operated
|
| This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01
angstrom |