| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
QS /
XTB /
PARAMETERCN_CONSTANTS {Real} {Real} {Real} |
|
| Scaling parameters for Coordination number correction term. | |
| This keyword cannot be repeated and it expects precisely 3 reals. | |
Default values:
6.00000000E-003 -3.00000000E-003 -5.00000000E-003 |
COORDINATION_CUTOFF {Real} |
|
| Define cutoff for coordination number calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
COULOMB_CONSTANTS {Real} {Real} |
|
| Scaling parameters for Coulomb interactions (electrons, nuclei). | |
| This keyword cannot be repeated and it expects precisely 2 reals. | |
Default values:
2.00000000E+000 1.50000000E+000 |
COULOMB_SR_CUT {Real} |
|
| Maximum range of short range part of Coulomb interaction. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+001 |
COULOMB_SR_EPS {Real} |
|
| Cutoff for short range part of Coulomb interaction. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
D3BJ_PARAM {Real} {Real} |
|
| Becke-Johnson parameters (a1, a2 for the D3 dispersion method. | |
| This keyword cannot be repeated and it expects precisely 2 reals. | |
Default values:
6.30000000E-001 5.00000000E+000 |
D3BJ_SCALING {Real} {Real} |
|
| Scaling parameters (s6,s8) for the D3 dispersion method. | |
| This keyword cannot be repeated and it expects precisely 2 reals. | |
Default values:
1.00000000E+000 2.40000000E+000 |
DISPERSION_PARAMETER_FILE {Word} |
|
| Specify file that contains the atomic dispersion parameters for the D3 method | |
| This keyword cannot be repeated and it expects precisely one word. | |
Default value:
dftd3.dat |
DISPERSION_RADIUS {Real} |
|
| Define radius of dispersion interaction | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.50000000E+001 |
EN_CONSTANT {Real} |
|
| Scaling parameters for electronegativity correction term. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.00000000E-003 |
HALOGEN_BINDING {Real} {Real} |
|
| Scaling parameters for electronegativity correction term. | |
| This keyword cannot be repeated and it expects precisely 2 reals. | |
Default values:
1.30000000E+000 4.40000000E-001 |
HUCKEL_CONSTANTS {Real} {Real} {Real} {Real} {Real} |
|
| Huckel parameters (s, p, d, sp, 2sH). | |
| This keyword cannot be repeated and it expects precisely 5 reals. | |
Default values:
1.85000000E+000 2.25000000E+000 2.00000000E+000 2.08000000E+000 2.85000000E+000 |
KAB_PARAM {Word} ... |
|
| Specifies the specific Kab value for types A and B. | |
| This keyword can be repeated and it expects a list of words. |
PARAM_FILE_NAME {Word} |
|
| Specify file that contains all xTB default parameters. | |
| This keyword cannot be repeated and it expects precisely one word. | |
Default value:
xTB_parameters |
PARAM_FILE_PATH {Word} |
|
| Specify the directory with the xTB parameter file. | |
| This keyword cannot be repeated and it expects precisely one word. |
XB_RADIUS {Real} |
|
| Specifies the radius [Bohr] of the XB pair interaction in xTB. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |