Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
ORBITAL_SET {Keyword} | |
Type of orbitals treated with the SIC | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: UNPAIRED | |
List of valid keywords:
|
SIC_METHOD {Keyword} | |
Method used to remove the self interaction | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: NONE | |
List of valid keywords:
|
|
This keyword cites the following references: [PERDEW1981] [VandeVondele2005b] [dAvezac2005] |
SIC_SCALING_A {Real} | |
Scaling of the coulomb term in sic [experimental] | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 | |
This keyword cites the following reference: [VandeVondele2005b] |
SIC_SCALING_B {Real} | |
Scaling of the xc term in sic [experimental] | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 | |
This keyword cites the following reference: [VandeVondele2005b] |
Back to the main page of this manual or the CP2K home page | (Last update: 6.3.2015) |