| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
TDDFPT /
STDACOULOMB_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} |
|
| Threshold for short range part of Coulomb interaction. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
DO_EWALD {Logical} |
|
| Use Ewald type method for Coulomb interaction | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DO_EXCHANGE {Logical} |
|
| Explicitly including or switching off sTDA exchange | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
EPS_TD_FILTER {Real} |
|
| Threshold for filtering the transition density matrix | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
FRACTION {Real} |
|
| The fraction of TB Hartree-Fock exchange to use in the Kernel. 0.0 implies no HFX part is used in the kernel. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
| Alias names for this keyword: HFX_FRACTION |
MATAGA_NISHIMOTO_CEXP {Real} |
|
| Exponent used in Mataga-Nishimoto formula for Coulomb (alpha). Default value is method dependent! | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-9.90000000E+001 |
MATAGA_NISHIMOTO_XEXP {Real} |
|
| Exponent used in Mataga-Nishimoto formula for Exchange (beta). Default value is method dependent! | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-9.90000000E+001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |