| Back to the main page of this manual | Input reference of CP2K version 2.4.0 (Revision 12993) |
| Specify the atomic number | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| CALCULATE_STATES 5 5 5 3 | |
| Specifies the number of states calculated per l value | |
| This optional keyword cannot be repeated and it expects a list of integers. | |
| Default value: 0 |
| CORE 1S2 ... OR CORE [NE] OR CORE NONE FOR 0 ELECTRON CORES | |
| Specifies the core electrons for a pseudopotential | |
| This required keyword cannot be repeated and it expects a list of words. |
| COULOMB_INTEGRALS ANALYTIC | |
| Method to calculate Coulomb integrals | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: NUMERIC | |
List of valid keywords:
|
| ELECTRON_CONFIGURATION (1) [NE] 3S2 ... | |
| Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared | |
| This required keyword can be repeated and it expects a list of words. |
| ELEMENT CHAR | |
| Specify the element to be calculated | |
| This optional keyword cannot be repeated and it expects precisely one word. | |
| Default value: H |
| EXCHANGE_INTEGRALS ANALYTIC | |
| Method to calculate Exchange integrals | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: NUMERIC | |
List of valid keywords:
|
| MAX_ANGULAR_MOMENTUM 3 | |
| Specifies the largest angular momentum calculated [0-3] | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 3 |
| RUN_TYPE ENERGY | |
| Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: ENERGY | |
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 19.6.2013) |