NUM_GAUSS |
|
| NUM_GAUSS {integer}
|
| Specifies the numbers of gaussian used to fit the QM density for each atomic site.
|
| This optional keyword expects an integer. Default value: 3
|
PFACTOR |
|
| PFACTOR {real}
|
| Specifies the progression factor for the gaussian exponent for each atomic site.
|
| This optional keyword expects a real. Default value: 1.5000000000000000E+00
|
MIN_RADIUS |
|
| MIN_RADIUS {real}
|
| Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor.
|
| This optional keyword expects a real. Default unit: [angstrom], default value: 2.6458860429500003E-01
angstrom |
RADII |
|
| RADII {real} {real} .. {real}
|
| Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section.
|
| This optional keyword expects a list of reals. Default unit: [angstrom]. |
GCUT |
|
| GCUT {real}
|
| Cutoff for charge fit in G-space.
|
| This optional keyword expects a real. Default value: 2.4494897427831779E+00
|