Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
OPTIMIZE_BASIS /
FIT_KIND /
DERIVED_BASIS_SETS
BASIS_SET_NAME {Word} |
|
Defines the name of the derived basis set, which will be automatically generated otherwise. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. |
REFERENCE_SET {Integer} |
|
Specifies the reference basis ID which is used as template to create the new set. The original basis has ID 0. All following sets are counted in order as specified in the Input. The descriptors always assume the structure of the input basis set. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
REMOVE_CONTRACTION {Integer} {Integer} {Integer} |
|
Can be used to remove a contraction from the reference basis set. The contraction is speciefied by set number, angular momentum and number of contraction. The descriptors always assume the structure of the input basis set. [Edit on GitHub] | |
This keyword can be repeated and it expects precisely 3 integers. |
REMOVE_SET {Integer} |
|
Can be used to remove a set from the reference basis set. [Edit on GitHub] | |
This keyword can be repeated and it expects precisely one integer. |
Back to the main page of this manual or the CP2K home page | (Last update: 30.3.2023) |